logo

OR SEARCH CITATIONS

My Activity
Publications
CONTENT TYPES

Figure 1Loading Img
Download Hi-Res ImageDownload to MS-PowerPointCite This:Anal. Chem. 2004, 76, 2, 404-411
RETURN TO ISSUEPREVArticleNEXT

Parametric Time Warping

View Author Information
Department of Medical Statistics, Leiden University Medical Centre, P.O. Box 9604, 2300 RC Leiden, The Netherlands
Cite this: Anal. Chem. 2004, 76, 2, 404–411
Publication Date (Web):December 9, 2003
https://doi.org/10.1021/ac034800e
Copyright © 2004 American Chemical Society
RIGHTS & PERMISSIONS
Article Views
2855
Altmetric
-
Citations
405
LEARN ABOUT THESE METRICS

Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.

Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.

The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated.

Read OnlinePDF (278 KB)
Get e-Alerts
Supporting Info (1)»
SUBJECTS:

Abstract

A parametric model is proposed for the warping function when aligning chromatograms. A very fast and stable algorithm results that consumes little memory and avoids the artifacts of dynamic time warping. The parameters of the warping function are useful for quality control. They also are easily interpolated, allowing alignment of batches of chromatograms based on warping functions for a limited number of calibration samples.

*

 E-mail:  [email protected]

Supporting Information Available

ARTICLE SECTIONS
Jump To

Additional information as noted in the text. This material is available free of charge via the Internet at http://pubs.acs.org.

Terms & Conditions

Electronic Supporting Information files are available without a subscription to ACS Web Editions. The American Chemical Society holds a copyright ownership interest in any copyrightable Supporting Information. Files available from the ACS website may be downloaded for personal use only. Users are not otherwise permitted to reproduce, republish, redistribute, or sell any Supporting Information from the ACS website, either in whole or in part, in either machine-readable form or any other form without permission from the American Chemical Society. For permission to reproduce, republish and redistribute this material, requesters must process their own requests via the RightsLink permission system. Information about how to use the RightsLink permission system can be found at http://pubs.acs.org/page/copyright/permissions.html.

Cited By

This article is cited by 405 publications.

  1. Adrián Gómez-Sánchez, Mónica Marro, Maria Marsal, Pablo Loza-Alvarez, Anna de Juan. 3D and 4D Image Fusion: Coping with Differences in Spectroscopic Modes among Hyperspectral Images. Analytical Chemistry 2020, 92 (14) , 9591-9602. https://doi.org/10.1021/acs.analchem.0c00780
  2. Marie C. Kirkegaard, J. L. Niedziela, Andrew Miskowiec, Ashley E. Shields, Brian B. Anderson. Elucidation of the Structure and Vibrational Spectroscopy of Synthetic Metaschoepite and Its Dehydration Product. Inorganic Chemistry 2019, 58 (11) , 7310-7323. https://doi.org/10.1021/acs.inorgchem.9b00460
  3. Marjorie R. Willner, Kay S. McMillan, Duncan Graham, Peter J. Vikesland, Michele Zagnoni. Surface-Enhanced Raman Scattering Based Microfluidics for Single-Cell Analysis. Analytical Chemistry 2018, 90 (20) , 12004-12010. https://doi.org/10.1021/acs.analchem.8b02636
  4. Sara Piqueras, Carmen Bedia, Claudia Beleites, Christoph Krafft, Jürgen Popp, Marcel Maeder, Romà Tauler, Anna de Juan. Handling Different Spatial Resolutions in Image Fusion by Multivariate Curve Resolution-Alternating Least Squares for Incomplete Image Multisets. Analytical Chemistry 2018, 90 (11) , 6757-6765. https://doi.org/10.1021/acs.analchem.8b00630
  5. Haoran Wei, Weinan Leng, Junyeob Song, Marjorie R. Willner, Linsey C. Marr, Wei Zhou, Peter J. Vikesland. Improved Quantitative SERS Enabled by Surface Plasmon Enhanced Elastic Light Scattering. Analytical Chemistry 2018, 90 (5) , 3227-3237. https://doi.org/10.1021/acs.analchem.7b04667
  6. Carlos Diego L. de Albuquerque, Regivaldo G. Sobral-Filho, Ronei J. Poppi, and Alexandre G. Brolo . Digital Protocol for Chemical Analysis at Ultralow Concentrations by Surface-Enhanced Raman Scattering. Analytical Chemistry 2018, 90 (2) , 1248-1254. https://doi.org/10.1021/acs.analchem.7b03968
  7. Andrea Palermo, Marco Fosca, Gaia Tabacco, Federico Marini, Valerio Graziani, Maria Carla Santarsia, Filippo Longo, Angelo Lauria, Roberto Cesareo, Isabella Giovannoni, Chiara Taffon, Massimiliano Rocchia, Silvia Manfrini, Pierfilippo Crucitti, Paolo Pozzilli, Anna Crescenzi, and Julietta V. Rau . Raman Spectroscopy Applied to Parathyroid Tissues: A New Diagnostic Tool to Discriminate Normal Tissue from Adenoma. Analytical Chemistry 2018, 90 (1) , 847-854. https://doi.org/10.1021/acs.analchem.7b03617
  8. Hayleigh Kearns, Royston Goodacre, Lauren E. Jamieson, Duncan Graham, and Karen Faulds . SERS Detection of Multiple Antimicrobial-Resistant Pathogens Using Nanosensors. Analytical Chemistry 2017, 89 (23) , 12666-12673. https://doi.org/10.1021/acs.analchem.7b02653
  9. Abdu Subaihi, Drupad K. Trivedi, Katherine A. Hollywood, James Bluett, Yun Xu, Howbeer Muhamadali, David I. Ellis, and Royston Goodacre . Quantitative Online Liquid Chromatography–Surface-Enhanced Raman Scattering (LC-SERS) of Methotrexate and its Major Metabolites. Analytical Chemistry 2017, 89 (12) , 6702-6709. https://doi.org/10.1021/acs.analchem.7b00916
  10. Giuseppe Lubes and Mohammad Goodarzi . Analysis of Volatile Compounds by Advanced Analytical Techniques and Multivariate Chemometrics. Chemical Reviews 2017, 117 (9) , 6399-6422. https://doi.org/10.1021/acs.chemrev.6b00698
  11. Leslie R. Euceda, Deborah K. Hill, Endre Stokke, Rana Hatem, Rania El Botty, Ivan Bièche, Elisabetta Marangoni, Tone F. Bathen, and Siver A. Moestue . Metabolic Response to Everolimus in Patient-Derived Triple-Negative Breast Cancer Xenografts. Journal of Proteome Research 2017, 16 (5) , 1868-1879. https://doi.org/10.1021/acs.jproteome.6b00918
  12. Saer Samanipour, Petros Dimitriou-Christidis, Deedar Nabi, and J. Samuel Arey . Elevated Concentrations of 4-Bromobiphenyl and 1,3,5-Tribromobenzene Found in Deep Water of Lake Geneva Based on GC×GC-ENCI-TOFMS and GC×GC-μECD. ACS Omega 2017, 2 (2) , 641-652. https://doi.org/10.1021/acsomega.6b00440
  13. Dien Ngo and Steven Baldelli . Adsorption of Dimethyldodecylamine Oxide and Its Mixtures with Triton X-100 at the Hydrophilic Silica/Water Interface Studied Using Total Internal Reflection Raman Spectroscopy. The Journal of Physical Chemistry B 2016, 120 (48) , 12346-12357. https://doi.org/10.1021/acs.jpcb.6b08853
  14. Abdu Subaihi, Laila Almanqur, Howbeer Muhamadali, Najla AlMasoud, David I. Ellis, Drupad K. Trivedi, Katherine A. Hollywood, Yun Xu, and Royston Goodacre . Rapid, Accurate, and Quantitative Detection of Propranolol in Multiple Human Biofluids via Surface-Enhanced Raman Scattering. Analytical Chemistry 2016, 88 (22) , 10884-10892. https://doi.org/10.1021/acs.analchem.6b02041
  15. Jan Gerretzen, Ewa Szymańska, Jeroen J. Jansen, Jacob Bart, Henk-Jan van Manen, Edwin R. van den Heuvel, and Lutgarde M. C. Buydens . Simple and Effective Way for Data Preprocessing Selection Based on Design of Experiments. Analytical Chemistry 2015, 87 (24) , 12096-12103. https://doi.org/10.1021/acs.analchem.5b02832
  16. Alexandra E. Schulze, Dalene de Beer, André de Villiers, Marena Manley, and Elizabeth Joubert . Chemometric Analysis of Chromatographic Fingerprints Shows Potential of Cyclopia maculata (Andrews) Kies for Production of Standardized Extracts with High Xanthone Content. Journal of Agricultural and Food Chemistry 2014, 62 (43) , 10542-10551. https://doi.org/10.1021/jf5028735
  17. Jonas Gros, Deedar Nabi, Birgit Würz, Lukas Y. Wick, Corina P. D. Brussaard, Johannes Huisman, Jan R. van der Meer, Christopher M. Reddy, and J. Samuel Arey . First Day of an Oil Spill on the Open Sea: Early Mass Transfers of Hydrocarbons to Air and Water. Environmental Science & Technology 2014, 48 (16) , 9400-9411. https://doi.org/10.1021/es502437e
  18. Erik Tengstrand, Johan Lindberg, and K. Magnus Åberg . TracMass 2—A Modular Suite of Tools for Processing Chromatography-Full Scan Mass Spectrometry Data. Analytical Chemistry 2014, 86 (7) , 3435-3442. https://doi.org/10.1021/ac403905h
  19. Jonas Gros, Christopher M. Reddy, Christoph Aeppli, Robert K. Nelson, Catherine A. Carmichael, and J. Samuel Arey . Resolving Biodegradation Patterns of Persistent Saturated Hydrocarbons in Weathered Oil Samples from the Deepwater Horizon Disaster. Environmental Science & Technology 2014, 48 (3) , 1628-1637. https://doi.org/10.1021/es4042836
  20. Miklos Guttman, David D. Weis, John R. Engen, Kelly K. Lee. Analysis of Overlapped and Noisy Hydrogen/Deuterium Exchange Mass Spectra. Journal of the American Society for Mass Spectrometry 2013, 24 (12) , 1906-1912. https://doi.org/10.1021/jasms.8b04435
  21. S. Piqueras, L. Duponchel, M. Offroy, F. Jamme, R. Tauler, and A. de Juan . Chemometric Strategies To Unmix Information and Increase the Spatial Description of Hyperspectral Images: A Single-Cell Case Study. Analytical Chemistry 2013, 85 (13) , 6303-6311. https://doi.org/10.1021/ac4005265
  22. Jonas Gros, Deedar Nabi, Petros Dimitriou-Christidis, Rebecca Rutler, and J. Samuel Arey . Robust Algorithm for Aligning Two-Dimensional Chromatograms. Analytical Chemistry 2012, 84 (21) , 9033-9040. https://doi.org/10.1021/ac301367s
  23. Christophe Tistaert and Yvan Vander Heyden . Bilinear Decomposition Based Alignment of Chromatographic Profiles. Analytical Chemistry 2012, 84 (13) , 5653-5660. https://doi.org/10.1021/ac300735a
  24. Neil MacKinnon, Wencheng Ge, Amjad P. Khan, Bagganahalli S. Somashekar, Pratima Tripathi, Javed Siddiqui, John T. Wei, Arul M. Chinnaiyan, Thekkelnaycke M. Rajendiran, and Ayyalusamy Ramamoorthy . Variable Reference Alignment: An Improved Peak Alignment Protocol for NMR Spectral Data with Large Intersample Variation. Analytical Chemistry 2012, 84 (12) , 5372-5379. https://doi.org/10.1021/ac301327k
  25. José Manuel Amigo, Thomas Skov and Rasmus Bro. ChroMATHography: Solving Chromatographic Issues with Mathematical Models and Intuitive Graphics. Chemical Reviews 2010, 110 (8) , 4582-4605. https://doi.org/10.1021/cr900394n
  26. Christin Christin, Huub C. J. Hoefsloot, Age K. Smilde, Frank Suits, Rainer Bischoff and Peter L. Horvatovich. Time Alignment Algorithms Based on Selected Mass Traces for Complex LC-MS Data. Journal of Proteome Research 2010, 9 (3) , 1483-1495. https://doi.org/10.1021/pr9010124
  27. Piotr Suder, Anna Bodzon-Kulakowska, Pawel Mak, Anna Bierczynska-Krzysik, Michal Daszykowski, Beata Walczak, Gert Lubec, Jolanta H. Kotlinska and Jerzy Silberring . The Proteomic Analysis of Primary Cortical Astrocyte Cell Culture after Morphine Administration. Journal of Proteome Research 2009, 8 (10) , 4633-4640. https://doi.org/10.1021/pr900443r
  28. Foo-Tim Chau, Hoi-Yan Chan, Chui-Yee Cheung, Cheng-Jian Xu, Yizeng Liang and Olav M. Kvalheim . Recipe for Uncovering the Bioactive Components in Herbal Medicine. Analytical Chemistry 2009, 81 (17) , 7217-7225. https://doi.org/10.1021/ac900731z
  29. David Clifford, Glenn Stone, Ivan Montoliu, Serge Rezzi, François-Pierre Martin, Philippe Guy, Stephen Bruce and Sunil Kochhar . Alignment Using Variable Penalty Dynamic Time Warping. Analytical Chemistry 2009, 81 (3) , 1000-1007. https://doi.org/10.1021/ac802041e
  30. Kirill A. Veselkov, John C. Lindon, Timothy M. D. Ebbels, Derek Crockford, Vladimir V. Volynkin, Elaine Holmes, David B. Davies and Jeremy K. Nicholson. Recursive Segment-Wise Peak Alignment of Biological 1H NMR Spectra for Improved Metabolic Biomarker Recovery. Analytical Chemistry 2009, 81 (1) , 56-66. https://doi.org/10.1021/ac8011544
  31. Erik Allard, Daniel Bäckström, Rolf Danielsson, Per J. R. Sjöberg and Jonas Bergquist. Comparing Capillary Electrophoresis−Mass Spectrometry Fingerprints of Urine Samples Obtained after Intake of Coffee, Tea, or Water. Analytical Chemistry 2008, 80 (23) , 8946-8955. https://doi.org/10.1021/ac801012y
  32. Christin Christin, Age K. Smilde, Huub C. J. Hoefsloot, Frank Suits, Rainer Bischoff and Peter L. Horvatovich. Optimized Time Alignment Algorithm for LC−MS Data: Correlation Optimized Warping Using Component Detection Algorithm-Selected Mass Chromatograms. Analytical Chemistry 2008, 80 (18) , 7012-7021. https://doi.org/10.1021/ac800920h
  33. Frank Suits,, Jorge Lepre,, Peicheng Du,, Rainer Bischoff, and, Peter Horvatovich. Two-Dimensional Method for Time Aligning Liquid Chromatography−Mass Spectrometry Data. Analytical Chemistry 2008, 80 (9) , 3095-3104. https://doi.org/10.1021/ac702267h
  34. Rovshan G. Sadygov,, Fernando Martin Maroto, and, Andreas F. R. Hühmer. ChromAlign:  A Two-Step Algorithmic Procedure for Time Alignment of Three-Dimensional LC−MS Chromatographic Surfaces. Analytical Chemistry 2006, 78 (24) , 8207-8217. https://doi.org/10.1021/ac060923y
  35. John T. Prince and, Edward M. Marcotte. Chromatographic Alignment of ESI-LC-MS Proteomics Data Sets by Ordered Bijective Interpolated Warping. Analytical Chemistry 2006, 78 (17) , 6140-6152. https://doi.org/10.1021/ac0605344
  36. Wen Wu,, Michal Daszykowski,, Beata Walczak,, Brian C. Sweatman,, Susan C. Connor,, John N. Haselden,, Daniel J. Crowther,, Rob W. Gill, and, Michael W. Lutz. Peak Alignment of Urine NMR Spectra Using Fuzzy Warping. Journal of Chemical Information and Modeling 2006, 46 (2) , 863-875. https://doi.org/10.1021/ci050316w
  37. Colin A. Smith,, Elizabeth J. Want,, Grace O'Maille,, Ruben Abagyan, and, Gary Siuzdak. XCMS:  Processing Mass Spectrometry Data for Metabolite Profiling Using Nonlinear Peak Alignment, Matching, and Identification. Analytical Chemistry 2006, 78 (3) , 779-787. https://doi.org/10.1021/ac051437y
  38. Karisa M. Pierce,, Lianna F. Wood,, Bob W. Wright, and, Robert E. Synovec. A Comprehensive Two-Dimensional Retention Time Alignment Algorithm To Enhance Chemometric Analysis of Comprehensive Two-Dimensional Separation Data. Analytical Chemistry 2005, 77 (23) , 7735-7743. https://doi.org/10.1021/ac0511142
  39. Hans F. M. Boelens,, Paul H. C. Eilers, and, Thomas Hankemeier. Sign Constraints Improve the Detection of Differences between Complex Spectral Data Sets:  LC−IR As an Example. Analytical Chemistry 2005, 77 (24) , 7998-8007. https://doi.org/10.1021/ac051370e
  40. Mirre E. de Noo,, Rob A. E. M. Tollenaar,, Aliye Özalp,, Peter J. K. Kuppen,, Marco R. Bladergroen,, Paul H. C. Eilers, and, André M. Deelder. Reliability of Human Serum Protein Profiles Generated with C8 Magnetic Beads Assisted Maldi-TOF Mass Spectrometry. Analytical Chemistry 2005, 77 (22) , 7232-7241. https://doi.org/10.1021/ac050571f
  41. Jason W. H. Wong,, Caterina Durante, and, Hugh M. Cartwright. Application of Fast Fourier Transform Cross-Correlation for the Alignment of Large Chromatographic and Spectral Datasets. Analytical Chemistry 2005, 77 (17) , 5655-5661. https://doi.org/10.1021/ac050619p
  42. Radka Stoyanova,, Jeremy K. Nicholson,, John C. Lindon, and, Truman R. Brown. Sample Classification Based on Bayesian Spectral Decomposition of Metabonomic NMR Data Sets. Analytical Chemistry 2004, 76 (13) , 3666-3674. https://doi.org/10.1021/ac049849e
  43. Juuso Erik Laitila. Composition and evolution of oligomeric proanthocyanidin–malvidin glycoside adducts in commercial red wines. Food Chemistry 2021, 340 , 127905. https://doi.org/10.1016/j.foodchem.2020.127905
  44. Andrej Hurný, Candela Cuesta, Nicola Cavallari, Krisztina Ötvös, Jerome Duclercq, Ladislav Dokládal, Juan Carlos Montesinos, Marçal Gallemí, Hana Semerádová, Thomas Rauter, Irene Stenzel, Geert Persiau, Freia Benade, Rishikesh Bhalearo, Eva Sýkorová, András Gorzsás, Julien Sechet, Gregory Mouille, Ingo Heilmann, Geert De Jaeger, Jutta Ludwig-Müller, Eva Benková. SYNERGISTIC ON AUXIN AND CYTOKININ 1 positively regulates growth and attenuates soil pathogen resistance. Nature Communications 2020, 11 (1) https://doi.org/10.1038/s41467-020-15895-5
  45. Ishaan Maitra, Camilo L.M. Morais, Kássio M.G. Lima, Katherine M. Ashton, Danielle Bury, Ravindra S. Date, Francis L. Martin. Discrimination of oesophageal transformation stages to adenocarcinoma in human tissue samples using Raman microspectroscopy. Vibrational Spectroscopy 2020, 111 , 103141. https://doi.org/10.1016/j.vibspec.2020.103141
  46. Feng Zhang, Houng-Wei Wang, Keisuke Tominaga, Michitoshi Hayashi, Tetsuo Sasaki. High-Resolution THz Spectroscopy and Solid-State Density Functional Theory Calculations of Polycyclic Aromatic Hydrocarbons. Journal of Infrared, Millimeter, and Terahertz Waves 2020, 41 (11) , 1378-1392. https://doi.org/10.1007/s10762-019-00621-0
  47. Guofeng Yang, Jiacai Dai, Xiangjun Liu, Meng Chen, Xiaolong Wu. Multiple Constrained Reweighted Penalized Least Squares for Spectral Baseline Correction. Applied Spectroscopy 2020, 14 , 000370281988500. https://doi.org/10.1177/0003702819885002
  48. Paige E. Sudol, Karisa M. Pierce, Sarah E. Prebihalo, Kristen J. Skogerboe, Bob W. Wright, Robert E. Synovec. Development of gas chromatographic pattern recognition and classification tools for compliance and forensic analyses of fuels: A review. Analytica Chimica Acta 2020, 1132 , 157-186. https://doi.org/10.1016/j.aca.2020.07.027
  49. Abid Saadi, Berkin Uluutku, Cameron Parvini, Santiago Solares. Soft Sample Deformation, Damage and Induced Electromechanical Property Changes in Contact- and Tapping-Mode Atomic Force Microscopy. Surface Topography: Metrology and Properties 2020, https://doi.org/10.1088/2051-672X/abb888
  50. Alessandra Biancolillo, Federico Marini, Cyril Ruckebusch, Raffaele Vitale. Chemometric Strategies for Spectroscopy-Based Food Authentication. Applied Sciences 2020, 10 (18) , 6544. https://doi.org/10.3390/app10186544
  51. Haoran Li, Jisheng Dai, Tianhong Pan, Chunqi Chang, Hing Cheung So. Sparse Bayesian learning approach for baseline correction. Chemometrics and Intelligent Laboratory Systems 2020, 204 , 104088. https://doi.org/10.1016/j.chemolab.2020.104088
  52. Marina Creydt, Markus Fischer. Food Phenotyping: Recording and Processing of Non-Targeted Liquid Chromatography Mass Spectrometry Data for Verifying Food Authenticity. Molecules 2020, 25 (17) , 3972. https://doi.org/10.3390/molecules25173972
  53. Puneet Mishra, Jean Michel Roger, Douglas N. Rutledge, Alessandra Biancolillo, Federico Marini, Alison Nordon, Delphine Jouan-Rimbaud-Bouveresse. MBA-GUI: A chemometric graphical user interface for multi-block data visualisation, regression, classification, variable selection and automated pre-processing. Chemometrics and Intelligent Laboratory Systems 2020, , 104139. https://doi.org/10.1016/j.chemolab.2020.104139
  54. Tomáš Funda, Irena Fundová, Anders Fries, Harry X. Wu. Genetic improvement of the chemical composition of Scots pine ( Pinus sylvestris L.) juvenile wood for bioenergy production. GCB Bioenergy 2020, 47 https://doi.org/10.1111/gcbb.12723
  55. Emil Engelund Thybring, Sara Piqueras, Asghar Tarmian, Ingo Burgert. Water accessibility to hydroxyls confined in solid wood cell walls. Cellulose 2020, 27 (10) , 5617-5627. https://doi.org/10.1007/s10570-020-03182-x
  56. Cristian Quiroz-Moreno, Mayra Fontes Furlan, João Raul Belinato, Fabio Augusto, Guilherme L. Alexandrino, Noroska Gabriela Salazar Mogollón. RGCxGC toolbox: An R-package for data processing in comprehensive two-dimensional gas chromatography-mass spectrometry. Microchemical Journal 2020, 156 , 104830. https://doi.org/10.1016/j.microc.2020.104830
  57. Ali R. Jalalvand. Four-dimensional voltammetry: An efficient strategy for simultaneous determination of ascorbic acid and uric acid in the presence of dopamine as uncalibrated interference. Sensing and Bio-Sensing Research 2020, 28 , 100330. https://doi.org/10.1016/j.sbsr.2020.100330
  58. David C. Doughty, Steven C. Hill. Raman spectra of atmospheric aerosol particles: Clusters and time-series for a 22.5 hr sampling period. Journal of Quantitative Spectroscopy and Radiative Transfer 2020, 248 , 106907. https://doi.org/10.1016/j.jqsrt.2020.106907
  59. Tijmen S. Bos, Wouter C. Knol, Stef R.A. Molenaar, Leon E. Niezen, Peter J. Schoenmakers, Govert W. Somsen, Bob W.J. Pirok. Recent applications of chemometrics in one‐ and two‐dimensional chromatography. Journal of Separation Science 2020, 43 (9-10) , 1678-1727. https://doi.org/10.1002/jssc.202000011
  60. Arman Kheirati Roonizi, Christian Jutten. Improved smoothness priors using bilinear transform. Signal Processing 2020, 169 , 107381. https://doi.org/10.1016/j.sigpro.2019.107381
  61. Drishya Rajan Parachalil, Jennifer McIntyre, Hugh J. Byrne. Potential of Raman spectroscopy for the analysis of plasma/serum in the liquid state: recent advances. Analytical and Bioanalytical Chemistry 2020, 412 (9) , 1993-2007. https://doi.org/10.1007/s00216-019-02349-1
  62. Yunong Li, Liang Li. Retention time shift analysis and correction in chemical isotope labeling liquid chromatography/mass spectrometry for metabolome analysis. Rapid Communications in Mass Spectrometry 2020, 34 (S1) https://doi.org/10.1002/rcm.8643
  63. Maria P. Campos, Marco S. Reis. Data preprocessing for multiblock modelling – A systematization with new methods. Chemometrics and Intelligent Laboratory Systems 2020, 199 , 103959. https://doi.org/10.1016/j.chemolab.2020.103959
  64. Jean-Michel Roger, Alessandra Biancolillo, Federico Marini. Sequential preprocessing through ORThogonalization (SPORT) and its application to near infrared spectroscopy. Chemometrics and Intelligent Laboratory Systems 2020, 199 , 103975. https://doi.org/10.1016/j.chemolab.2020.103975
  65. Farnoosh Koleini, Parvaneh Balsini, Hadi Parastar. Evaluation of partial least-squares regression with multivariate analytical figures of merit for determination of 10 pesticides in milk. International Journal of Environmental Analytical Chemistry 2020, 1 , 1-11. https://doi.org/10.1080/03067319.2020.1745198
  66. Valeria Righi, Nicola Cavallini, Antonella Valentini, Giampietro Pinna, Giacomo Pavesi, Maria Cecilia Rossi, Annette Puzzolante, Adele Mucci, Marina Cocchi. A metabolomic data fusion approach to support gliomas grading. NMR in Biomedicine 2020, 33 (3) https://doi.org/10.1002/nbm.4234
  67. Bo Zhang, Bernadette Sztojka, Sacha Escamez, Ruben Vanholme, Mattias Hedenström, Yin Wang, Halbay Turumtay, András Gorzsás, Wout Boerjan, Hannele Tuominen. PIRIN2 suppresses S‐type lignin accumulation in a noncell‐autonomous manner in Arabidopsis xylem elements. New Phytologist 2020, 225 (5) , 1923-1935. https://doi.org/10.1111/nph.16271
  68. Tomas Funda, Irena Fundova, András Gorzsás, Anders Fries, Harry X. Wu. Predicting the chemical composition of juvenile and mature woods in Scots pine (Pinus sylvestris L.) using FTIR spectroscopy. Wood Science and Technology 2020, 54 (2) , 289-311. https://doi.org/10.1007/s00226-020-01159-4
  69. Ishaan Maitra, Camilo L. M. Morais, Kássio M. G. Lima, Katherine M. Ashton, Ravindra S. Date, Francis L. Martin. Raman spectral discrimination in human liquid biopsies of oesophageal transformation to adenocarcinoma. Journal of Biophotonics 2020, 13 (3) https://doi.org/10.1002/jbio.201960132
  70. David C. Doughty, Steven C. Hill. Raman spectra of atmospheric particles measured in Maryland, USA over 22.5 h using an automated aerosol Raman spectrometer. Journal of Quantitative Spectroscopy and Radiative Transfer 2020, 244 , 106839. https://doi.org/10.1016/j.jqsrt.2020.106839
  71. Nathan Cermak, Manoshi Sen Datta, Arolyn Conwill. Rapid, Inexpensive Measurement of Synthetic Bacterial Community Composition by Sanger Sequencing of Amplicon Mixtures. iScience 2020, 23 (3) , 100915. https://doi.org/10.1016/j.isci.2020.100915
  72. Malama Chisanga, Dennis Linton, Howbeer Muhamadali, David I. Ellis, Richard L. Kimber, Aleksandr Mironov, Royston Goodacre. Rapid differentiation of Campylobacter jejuni cell wall mutants using Raman spectroscopy, SERS and mass spectrometry combined with chemometrics. The Analyst 2020, 145 (4) , 1236-1249. https://doi.org/10.1039/C9AN02026H
  73. Sara Piqueras, Sophie Füchtner, Rodrigo Rocha de Oliveira, Adrián Gómez-Sánchez, Stanislav Jelavić, Tobias Keplinger, Anna de Juan, Lisbeth Garbrecht Thygesen. Understanding the Formation of Heartwood in Larch Using Synchrotron Infrared Imaging Combined With Multivariate Analysis and Atomic Force Microscope Infrared Spectroscopy. Frontiers in Plant Science 2020, 10 https://doi.org/10.3389/fpls.2019.01701
  74. Xiang‐Zhi Zhang, Na Feng, Ai‐Jun Ma, Bao Qiong Li. Aligning retention time shifts in HPLC three‐dimensional spectra by icoshift approach combined with data arrangement methods and the release of a graphical user interface. Journal of Separation Science 2020, 43 (3) , 552-560. https://doi.org/10.1002/jssc.201900791
  75. Marie C. Kirkegaard, Michael W. Ambrogio, Andrew Miskowiec, Ashley E. Shields, J.L. Niedziela, Tyler L. Spano, Brian B. Anderson. Characterizing the degradation of [(UO2F2)(H2O)]7 4H2O under humid conditions. Journal of Nuclear Materials 2020, 529 , 151889. https://doi.org/10.1016/j.jnucmat.2019.151889
  76. Marianne E. Nome, Leslie R. Euceda, Shakila Jabeen, Julia Debik, Tone F. Bathen, Guro F. Giskeødegård, Kristin A. Taskén, Gunhild M. Mælandsmo, Bente Halvorsen, Arne Yndestad, Elin Borgen, Øystein Garred, Pål Aukrust, Thor Ueland, Olav Engebraaten, Vessela N. Kristensen, Xavier Tekpli. Serum levels of inflammation‐related markers and metabolites predict response to neoadjuvant chemotherapy with and without bevacizumab in breast cancers. International Journal of Cancer 2020, 146 (1) , 223-235. https://doi.org/10.1002/ijc.32638
  77. Anna de Juan. Multivariate curve resolution for hyperspectral image analysis. 2020,,, 115-150. https://doi.org/10.1016/B978-0-444-63977-6.00007-9
  78. Marina Cocchi, Mario Li Vigni, Caterina Durante. Multi Way Classification. 2020,,, 701-721. https://doi.org/10.1016/B978-0-12-409547-2.14590-1
  79. Jean-Michel Roger, Jean-Claude Boulet, Magida Zeaiter, Douglas N. Rutledge. Pre-processing Methods. 2020,,, 1-75. https://doi.org/10.1016/B978-0-12-409547-2.14878-4
  80. Renger H. Jellema, Abel Folch-Fortuny, Margriet M.W.B. Hendriks. Variable Shift and Alignment. 2020,,, 115-136. https://doi.org/10.1016/B978-0-12-409547-2.14886-3
  81. Tone Hoel Lende, Marie Austdal, Tone Frost Bathen, Anne Elin Varhaugvik, Ivar Skaland, Einar Gudlaugsson, Nina G. Egeland, Siri Lunde, Lars A. Akslen, Kristin Jonsdottir, Emiel A. M. Janssen, Håvard Søiland, Jan P. A. Baak. Metabolic consequences of perioperative oral carbohydrates in breast cancer patients — an explorative study. BMC Cancer 2019, 19 (1) https://doi.org/10.1186/s12885-019-6393-7
  82. Maria T. Grinde, Bylgja Hilmarsdottir, Hanna Maja Tunset, Ida Marie Henriksen, Jana Kim, Mads H. Haugen, Morten Beck Rye, Gunhild M. Mælandsmo, Siver A. Moestue. Glutamine to proline conversion is associated with response to glutaminase inhibition in breast cancer. Breast Cancer Research 2019, 21 (1) https://doi.org/10.1186/s13058-019-1141-0
  83. Xue Wang, Shichen Shen, Sailee Suryakant Rasam, Jun Qu. MS1 ion current‐based quantitative proteomics: A promising solution for reliable analysis of large biological cohorts. Mass Spectrometry Reviews 2019, 38 (6) , 461-482. https://doi.org/10.1002/mas.21595
  84. Guro F. Giskeødegård, Trygve Andreassen, Helena Bertilsson, May-Britt Tessem, Tone F. Bathen. The effect of sampling procedures and day-to-day variations in metabolomics studies of biofluids. Analytica Chimica Acta 2019, 1081 , 93-102. https://doi.org/10.1016/j.aca.2019.07.026
  85. Nadia Akvan, Gholamhasan Azimi, Hadi Parastar. Chemometric assisted determination of 16 PAHs in water samples by ultrasonic assisted emulsification microextraction followed by fast high-performance liquid chromatography with diode array detector. Microchemical Journal 2019, 150 , 104056. https://doi.org/10.1016/j.microc.2019.104056
  86. Fabricio A. Chiappini, Mirta R. Alcaraz, Héctor C. Goicoechea, Alejandro C. Olivieri. A graphical user interface as a new tool for scattering correction in fluorescence data. Chemometrics and Intelligent Laboratory Systems 2019, 193 , 103810. https://doi.org/10.1016/j.chemolab.2019.07.009
  87. Carolin Seyfferth, Bernard A. Wessels, András Gorzsás, Jonathan W. Love, Markus Rüggeberg, Nicolas Delhomme, Thomas Vain, Kamil Antos, Hannele Tuominen, Björn Sundberg, Judith Felten. Ethylene Signaling Is Required for Fully Functional Tension Wood in Hybrid Aspen. Frontiers in Plant Science 2019, 10 https://doi.org/10.3389/fpls.2019.01101
  88. Marie C. Kirkegaard, Tyler L. Spano, Michael W. Ambrogio, J. L. Niedziela, Andrew Miskowiec, Ashley E. Shields, Brian B. Anderson. Formation of a uranyl hydroxide hydrate via hydration of [(UO 2 F 2 )(H 2 O)] 7 ·4H 2 O. Dalton Transactions 2019, 48 (36) , 13685-13698. https://doi.org/10.1039/C9DT02835H
  89. Jian Cui, Qiang Chen, Xiaorui Dong, Kai Shang, Xin Qi, Hao Cui. A matching algorithm with isotope distribution pattern in LC-MS based on support vector machine (SVM) learning model. RSC Advances 2019, 9 (48) , 27874-27882. https://doi.org/10.1039/C9RA03789F
  90. Parimah Aminfar, Mahtab Abtahi, Hadi Parastar. Gas chromatographic fingerprint analysis of secondary metabolites of Stachys lanata (Stachys byzantine C. Koch) combined with antioxidant activity modelling using multivariate chemometric methods. Journal of Chromatography A 2019, 1602 , 432-440. https://doi.org/10.1016/j.chroma.2019.06.002
  91. Vanessa Giannetti, Maurizio Boccacci Mariani, Paola Torrelli, Federico Marini. Flavour component analysis by HS-SPME/GC–MS and chemometric modeling to characterize Pilsner-style Lager craft beers. Microchemical Journal 2019, 149 , 103991. https://doi.org/10.1016/j.microc.2019.103991
  92. Saadi Saaidpour, Armin Jahannamaie. Using Gas Chromatography–mass Spectrometry in Conjunction with Chemometrics Technique for Characterization of Iranian Essential Oils Myrtus communis L.. Journal of Analytical Chemistry 2019, 74 (8) , 756-763. https://doi.org/10.1134/S1061934819080136
  93. Janice P. L. Kenney, András Gorzsás. Applications of Fourier-transform Infrared Spectroscopy in Geomicrobiology. 2019,,, 288-313. https://doi.org/10.1017/9781107707399.012
  94. József Simon, Csanád Rédei, Attila Felinger. The use of alteration analysis in supercritical fluid chromatography to monitor changes in a series of chromatograms. Journal of Chromatography A 2019, 1596 , 217-225. https://doi.org/10.1016/j.chroma.2019.03.033
  95. Kazhal Ghanbari, Mahmoud Roushani, Farshad Farzadfar, Hector C. Goicoechea, Ali R. Jalalvand. Developing a four-dimensional voltammetry as a powerful electroanalytical methodology for simultaneous determination of three colorants in the presence of an uncalibrated interference. Chemometrics and Intelligent Laboratory Systems 2019, 189 , 27-38. https://doi.org/10.1016/j.chemolab.2019.04.001
  96. Fabricio A. Chiappini, Mirta R. Alcaraz, Héctor C. Goicoechea. An improved signal-conservative approach to cope with Rayleigh and Raman signals in fluorescence landscapes. Chemometrics and Intelligent Laboratory Systems 2019, 187 , 6-10. https://doi.org/10.1016/j.chemolab.2019.02.007
  97. E.G. Lobanova, S.V. Lobanov. Efficient quantitative hyperspectral image unmixing method for large-scale Raman micro-spectroscopy data analysis. Analytica Chimica Acta 2019, 1050 , 32-43. https://doi.org/10.1016/j.aca.2018.11.018
  98. Julietta V. Rau, Federico Marini, Marco Fosca, Claudia Cippitelli, Massimiliano Rocchia, Arianna Di Napoli. Raman spectroscopy discriminates malignant follicular lymphoma from benign follicular hyperplasia and from tumour metastasis. Talanta 2019, 194 , 763-770. https://doi.org/10.1016/j.talanta.2018.10.086
  99. Gerrit Ralf Surup, Manuel Foppe, Daniel Schubert, Rüdiger Deike, Markus Heidelmann, Michael T. Timko, Anna Trubetskaya. The effect of feedstock origin and temperature on the structure and reactivity of char from pyrolysis at 1300–2800 °C. Fuel 2019, 235 , 306-316. https://doi.org/10.1016/j.fuel.2018.07.093
  100. Gerrit Ralf Surup, Henrik Kofoed Nielsen, Markus Heidelmann, Anna Trubetskaya. Characterization and reactivity of charcoal from high temperature pyrolysis (800–1600 °C). Fuel 2019, 235 , 1544-1554. https://doi.org/10.1016/j.fuel.2018.08.092
  101. Satoshi Takahama, Ann M. Dillner, Andrew T. Weakley, Matteo Reggente, Charlotte Bürki, Mária Lbadaoui-Darvas, Bruno Debus, Adele Kuzmiakova, Anthony S. Wexler. Atmospheric particulate matter characterization by Fourier transform infrared spectroscopy: a review of statistical calibration strategies for carbonaceous aerosol quantification in US measurement networks. Atmospheric Measurement Techniques 2019, 12 (1) , 525-567. https://doi.org/10.5194/amt-12-525-2019
  102. Carlos Cobas. Applications of the Whittaker smoother in NMR spectroscopy. Magnetic Resonance in Chemistry 2018, 56 (12) , 1140-1148. https://doi.org/10.1002/mrc.4747
  103. Lorenza Ferro, András Gorzsás, Francesco G. Gentili, Christiane Funk. Subarctic microalgal strains treat wastewater and produce biomass at low temperature and short photoperiod. Algal Research 2018, 35 , 160-167. https://doi.org/10.1016/j.algal.2018.08.031
  104. Johan Cailletaud, Charlotte De Bleye, Elodie Dumont, Pierre-Yves Sacré, Yoann Gut, Laurent Bultel, Yves-Michel Ginot, Philippe Hubert, Eric Ziemons. Towards a spray-coating method for the detection of low-dose compounds in pharmaceutical tablets using surface-enhanced Raman chemical imaging (SER-CI). Talanta 2018, 188 , 584-592. https://doi.org/10.1016/j.talanta.2018.06.037
  105. Silvana M. Azcarate, Adriano de Araújo Gomes, Arsenio Muñoz de la Peña, Héctor C. Goicoechea. Modeling second-order data for classification issues: Data characteristics, algorithms, processing procedures and applications. TrAC Trends in Analytical Chemistry 2018, 107 , 151-168. https://doi.org/10.1016/j.trac.2018.07.022
  106. Meritxell Navarro-Reig, Carmen Bedia, Romà Tauler, Joaquim Jaumot. Chemometric Strategies for Peak Detection and Profiling from Multidimensional Chromatography. PROTEOMICS 2018, 18 (18) , 1700327. https://doi.org/10.1002/pmic.201700327
  107. Duarte Folgado, Marília Barandas, Ricardo Matias, Rodrigo Martins, Miguel Carvalho, Hugo Gamboa. Time Alignment Measurement for Time Series. Pattern Recognition 2018, 81 , 268-279. https://doi.org/10.1016/j.patcog.2018.04.003
  108. Vincent Castiglione, Pierre-Yves Sacré, Etienne Cavalier, Philippe Hubert, Romy Gadisseur, Eric Ziemons, . Raman chemical imaging, a new tool in kidney stone structure analysis: Case-study and comparison to Fourier Transform Infrared spectroscopy. PLOS ONE 2018, 13 (8) , e0201460. https://doi.org/10.1371/journal.pone.0201460
  109. Pedro F. M. Sousa, Angela de Waard, K. Magnus Åberg. Elucidation of chromatographic peak shifts in complex samples using a chemometrical approach. Analytical and Bioanalytical Chemistry 2018, 410 (21) , 5229-5235. https://doi.org/10.1007/s00216-018-1173-9
  110. Manon Martin, Benoît Legat, Justine Leenders, Julien Vanwinsberghe, Réjane Rousseau, Bruno Boulanger, Paul H.C. Eilers, Pascal De Tullio, Bernadette Govaerts. PepsNMR for 1H NMR metabolomic data pre-processing. Analytica Chimica Acta 2018, 1019 , 1-13. https://doi.org/10.1016/j.aca.2018.02.067
  111. Patrizia Firmani, Siewert Hugelier, Federico Marini, Cyril Ruckebusch. MCR-ALS of hyperspectral images with spatio-spectral fuzzy clustering constraint. Chemometrics and Intelligent Laboratory Systems 2018, 179 , 85-91. https://doi.org/10.1016/j.chemolab.2018.06.007
  112. Tian-Biao Yang, Pan Yan, Min He, Liang Hong, Rui Pei, Zhi-Min Zhang, Lun-Zhao Yi, Xin-Ya Yuan. Application of Subwindow Factor Analysis and Mass Spectral information for accurate alignment of non-targeted metabolic profiling. Journal of Chromatography A 2018, 1563 , 162-170. https://doi.org/10.1016/j.chroma.2018.05.071
  113. James A. Madsen, Victor Farutin, Yin Yin Lin, Stephen Smith, Ishan Capila. Data-independent oxonium ion profiling of multi-glycosylated biotherapeutics. mAbs 2018, 3 , 1-11. https://doi.org/10.1080/19420862.2018.1494106
  114. Carla M. Teglia, Silvana M. Azcarate, Mirta R. Alcaráz, Héctor C. Goicoechea, María J. Culzoni. Exploiting the synergistic effect of concurrent data signals: Low-level fusion of liquid chromatographic with dual detection data. Talanta 2018, 186 , 481-488. https://doi.org/10.1016/j.talanta.2018.04.090
  115. Dimitri Fichou, Gertrud E. Morlock. quanTLC, an online open-source solution for videodensitometric quantification. Journal of Chromatography A 2018, 1560 , 78-81. https://doi.org/10.1016/j.chroma.2018.05.027
  116. Ghobad Mohammadi, Khodabakhsh Rashidi, Majid Mahmoudi, Hector C. Goicoechea, Ali R. Jalalvand. Exploiting second-order advantage from mathematically modeled voltammetric data for simultaneous determination of multiple antiparkinson agents in the presence of uncalibrated interference. Journal of the Taiwan Institute of Chemical Engineers 2018, 88 , 49-61. https://doi.org/10.1016/j.jtice.2018.04.007
  117. Eugene Druker. Airborne gamma-ray spectra processing: Extracting photopeaks. Journal of Environmental Radioactivity 2018, 187 , 22-31. https://doi.org/10.1016/j.jenvrad.2018.01.026
  118. Bart Ferguson, Natalia Petridou, Alessio Fracasso, Martijn P. van den Heuvel, Rachel M. Brouwer, Hilleke E. Hulshoff Pol, René S. Kahn, René C.W. Mandl. Detailed T1-Weighted Profiles from the Human Cortex Measured in Vivo at 3 Tesla MRI. Neuroinformatics 2018, 16 (2) , 181-196. https://doi.org/10.1007/s12021-018-9356-2
  119. Janice P.L. Kenney, Timothy Ellis, Felix S. Nicol, Alexandra E. Porter, Dominik J. Weiss. The effect of bacterial growth phase and culture concentration on U(VI) removal from aqueous solution. Chemical Geology 2018, 482 , 61-71. https://doi.org/10.1016/j.chemgeo.2018.01.025
  120. Xiaojun Tang, Feng Zhang, Wenjing Wang, Chunrui Tang, Yuntao Liang, Fuchao Tian, Yong Sun, Haozhe Dong. Identification and treatment approach for spectral baseline distortion in processing of gas analysis online by Fourier transform infrared spectroscopy. Spectroscopy Letters 2018, 51 (3) , 134-138. https://doi.org/10.1080/00387010.2018.1442350
  121. Min He, Pan Yan, Zhi-Yu Yang, Zhi-Min Zhang, Tian-Biao Yang, Liang Hong. A modified multiscale peak alignment method combined with trilinear decomposition to study the volatile/heat-labile components in Ligusticum chuanxiong Hort - Cyperus rotundus rhizomes by HS-SPME-GC/MS. Journal of Chromatography B 2018, 1079 , 41-50. https://doi.org/10.1016/j.jchromb.2018.01.040
  122. Bassam Alfarhani, Maha Al-Tameemi, Hector C. Goicoechea, Fernando Barbosa, Andres D. Campiglia. Direct analysis of benzo[ a ]pyrene metabolites with strong overlapping in both the spectral and lifetime domains. Microchemical Journal 2018, 137 , 51-61. https://doi.org/10.1016/j.microc.2017.09.022
  123. Joseph P. Smith, Frank C. Smith, Karl S. Booksh. Multivariate Curve Resolution–Alternating Least Squares (MCR-ALS) with Raman Imaging Applied to Lunar Meteorites. Applied Spectroscopy 2018, 72 (3) , 404-419. https://doi.org/10.1177/0003702817721715
  124. Manuel Mauricio Goez, Maria Constanza Torres-Madroñero, Sarah Röthlisberger, Edilson Delgado-Trejos. Preprocessing of 2-Dimensional Gel Electrophoresis Images Applied to Proteomic Analysis: A Review. Genomics, Proteomics & Bioinformatics 2018, 16 (1) , 63-72. https://doi.org/10.1016/j.gpb.2017.10.001
  125. Cheng Chen, Joeska Husny, Swen Rabe. Predicting fishiness off-flavour and identifying compounds of lipid oxidation in dairy powders by SPME-GC/MS and machine learning. International Dairy Journal 2018, 77 , 19-28. https://doi.org/10.1016/j.idairyj.2017.09.009
  126. Vikram Mitra, Age K. Smilde, Rainer Bischoff, Péter Horvatovich. Tutorial: Correction of shifts in single-stage LC-MS(/MS) data. Analytica Chimica Acta 2018, 999 , 37-53. https://doi.org/10.1016/j.aca.2017.09.039
  127. Hassan Sereshti, Zahra Poursorkh, Ghazaleh Aliakbarzadeh, Shahin Zarre, Sahar Ataolahi. An image analysis of TLC patterns for quality control of saffron based on soil salinity effect: A strategy for data (pre)-processing. Food Chemistry 2018, 239 , 831-839. https://doi.org/10.1016/j.foodchem.2017.07.012
  128. Thomas Gillgren, Mattias Hedenström, Leif J. Jönsson. Comparison of laccase-catalyzed cross-linking of organosolv lignin and lignosulfonates. International Journal of Biological Macromolecules 2017, 105 , 438-446. https://doi.org/10.1016/j.ijbiomac.2017.07.061
  129. Qing-Xia Zheng, Hai-Yan Fu, He-Dong Li, Bing Wang, Cui-Hua Peng, Sheng Wang, Jun-Lan Cai, Shao-Feng Liu, Xiao-Bing Zhang, Yong-Jie Yu. Automatic time-shift alignment method for chromatographic data analysis. Scientific Reports 2017, 7 (1) https://doi.org/10.1038/s41598-017-00390-7
  130. Christoffer Nord, Maria Eriksson, Andrea Dicker, Anna Eriksson, Eivind Grong, Erwin Ilegems, Ronald Mårvik, Bård Kulseng, Per-Olof Berggren, András Gorzsás, Ulf Ahlgren. Biochemical profiling of diabetes disease progression by multivariate vibrational microspectroscopy of the pancreas. Scientific Reports 2017, 7 (1) https://doi.org/10.1038/s41598-017-07015-z
  131. Shiho Sugii, Takaaki Fujimoto, Harusa Tsutsumi, Tetsuya Inagaki, Satoru Tsuchikawa. Dynamic behavior of wood chemical components under drying process measured by near infrared spectroscopy. Journal of Near Infrared Spectroscopy 2017, 25 (6) , 400-406. https://doi.org/10.1177/0967033517733379
  132. Łukasz Górski, Mateusz Kowalcze, Małgorzata Jakubowska. Adaptation of the Experimental Background (ATEB) Method in Voltammetric Determination of Thujone in Herbal Matrices. Electroanalysis 2017, 29 (11) , 2454-2460. https://doi.org/10.1002/elan.201700307
  133. Keshav Kumar, Akbar Espaillat, Felipe Cava, . PG-Metrics: A chemometric-based approach for classifying bacterial peptidoglycan data sets and uncovering their subjacent chemical variability. PLOS ONE 2017, 12 (10) , e0186197. https://doi.org/10.1371/journal.pone.0186197
  134. S. Abou-el-karam, J. Ratel, N. Kondjoyan, C. Truan, E. Engel. Marker discovery in volatolomics based on systematic alignment of GC-MS signals: Application to food authentication. Analytica Chimica Acta 2017, 991 , 58-67. https://doi.org/10.1016/j.aca.2017.08.019
  135. Hai-Yan Fu, Ou Hu, Yue-Ming Zhang, Li Zhang, Jing-Jing Song, Peang Lu, Qing-Xia Zheng, Ping-Ping Liu, Qian-Si Chen, Bing Wang, Xiao-Yu Wang, Lu Han, Yong-Jie Yu. Mass-spectra-based peak alignment for automatic nontargeted metabolic profiling analysis for biomarker screening in plant samples. Journal of Chromatography A 2017, 1513 , 201-209. https://doi.org/10.1016/j.chroma.2017.07.044
  136. Koh Yiin Hong, Carlos Diego Lima de Albuquerque, Ronei J. Poppi, Alexandre G. Brolo. Determination of aqueous antibiotic solutions using SERS nanogratings. Analytica Chimica Acta 2017, 982 , 148-155. https://doi.org/10.1016/j.aca.2017.05.025
  137. J.A. Navarro-Huerta, J.R. Torres-Lapasió, S. López-Ureña, M.C. García-Alvarez-Coque. Assisted baseline subtraction in complex chromatograms using the BEADS algorithm. Journal of Chromatography A 2017, 1507 , 1-10. https://doi.org/10.1016/j.chroma.2017.05.057
  138. Ali R. Jalalvand. Applications of Chemometrics‐Assisted Voltammetric Analysis. 2017,,https://doi.org/10.5772/67310
  139. Diana Carolina Albán Reyes, András Gorzsás, Kjell Stridh, Paul de Wit, Ola Sundman. Alkalization of dissolving cellulose pulp with highly concentrated caustic at low NaOH stoichiometric excess. Carbohydrate Polymers 2017, 165 , 213-220. https://doi.org/10.1016/j.carbpol.2017.02.045
  140. Clara Burgos-Simón, Enrique Javier Carrasco-Correa, Miriam Beneito-Cambra, Guillermo Ramis-Ramos, Ernesto Francisco Simó-Alfonso. Recognition and alignment of variables from UV–vis chromatograms and application to industrial enzyme digests classification. Chemometrics and Intelligent Laboratory Systems 2017, 165 , 46-55. https://doi.org/10.1016/j.chemolab.2017.04.005
  141. Sara Piqueras Solsona, Marcel Maeder, Romà Tauler, Anna de Juan. A new matching image preprocessing for image data fusion. Chemometrics and Intelligent Laboratory Systems 2017, 164 , 32-42. https://doi.org/10.1016/j.chemolab.2017.02.013
  142. Carla M. Teglia, Paola M. Peltzer, Silvia N. Seib, Rafael C. Lajmanovich, María J. Culzoni, Héctor C. Goicoechea. Simultaneous multi-residue determination of twenty one veterinary drugs in poultry litter by modeling three-way liquid chromatography with fluorescence and absorption detection data. Talanta 2017, 167 , 442-452. https://doi.org/10.1016/j.talanta.2017.02.030
  143. Paul H. C. Eilers. Uncommon penalties for common problems. Journal of Chemometrics 2017, 31 (4) , e2878. https://doi.org/10.1002/cem.2878
  144. Carla M. Teglia, María S. Cámara, Luciana Vera-Candioti. Dispersive liquid-liquid microextraction of quinolones in porcine blood: Validation of a CE method using univariate calibration or multivariate curve resolution-alternating least squares for overlapped peaks. ELECTROPHORESIS 2017, 38 (8) , 1122-1129. https://doi.org/10.1002/elps.201600475
  145. Ali R. Jalalvand, Hector C. Goicoechea. Applications of electrochemical data analysis by multivariate curve resolution-alternating least squares. TrAC Trends in Analytical Chemistry 2017, 88 , 134-166. https://doi.org/10.1016/j.trac.2017.01.005
  146. David C. Doughty, Steven C. Hill. Automated aerosol Raman spectrometer for semi-continuous sampling of atmospheric aerosol. Journal of Quantitative Spectroscopy and Radiative Transfer 2017, 188 , 103-117. https://doi.org/10.1016/j.jqsrt.2016.06.042
  147. Ali R. Jalalvand, Hector C. Goicoechea, Douglas N. Rutledge. Applications and challenges of multi-way calibration in electrochemical analysis. TrAC Trends in Analytical Chemistry 2017, 87 , 32-48. https://doi.org/10.1016/j.trac.2016.11.002
  148. M. C. Kirkegaard, J. Langford, J. Steill, B. Anderson, A. Miskowiec. Vibrational properties of anhydrous and partially hydrated uranyl fluoride. The Journal of Chemical Physics 2017, 146 (2) , 024502. https://doi.org/10.1063/1.4973430
  149. András Gorzsás. Chemical Imaging of Xylem by Raman Microspectroscopy. 2017,,, 133-178. https://doi.org/10.1007/978-1-4939-6722-3_12
  150. Bart J. A. Mertens. Logistic Regression Modeling on Mass Spectrometry Data in Proteomics Case-Control Discriminant Studies. 2017,,, 213-238. https://doi.org/10.1007/978-3-319-45809-0_12
  151. Alejandro C. Olivieri, Pablo L. Pisano, Arsenio Muñoz de la Peña, Héctor C. Goicoechea. Data analysis. 2017,,, 515-531. https://doi.org/10.1016/B978-0-12-805393-5.00021-X
  152. Flávia de Souza Lins Borba, Tariq Jawhari, Ricardo Saldanha Honorato, Anna de Juan. Confocal Raman imaging and chemometrics applied to solve forensic document examination involving crossed lines and obliteration cases by a depth profiling study. The Analyst 2017, 142 (7) , 1106-1118. https://doi.org/10.1039/C6AN02340A
  153. Quanjie Han, Qiong Xie, Silong Peng, Baokui Guo. Simultaneous spectrum fitting and baseline correction using sparse representation. The Analyst 2017, 142 (13) , 2460-2468. https://doi.org/10.1039/C6AN02341J
  154. Meritxell Navarro-Reig, Joaquim Jaumot, Benjamín Piña, Encarnación Moyano, Maria Teresa Galceran, Romà Tauler. Metabolomic analysis of the effects of cadmium and copper treatment in Oryza sativa L. using untargeted liquid chromatography coupled to high resolution mass spectrometry and all-ion fragmentation. Metallomics 2017, 9 (6) , 660-675. https://doi.org/10.1039/C6MT00279J
  155. Abdu Subaihi, Howbeer Muhamadali, Shaun T. Mutter, Ewan Blanch, David I. Ellis, Royston Goodacre. Quantitative detection of codeine in human plasma using surface-enhanced Raman scattering via adaptation of the isotopic labelling principle. The Analyst 2017, 142 (7) , 1099-1105. https://doi.org/10.1039/C7AN00193B
  156. Joseph P. Smith, Frank C. Smith, Karl S. Booksh. Spatial and spectral resolution of carbonaceous material from hematite (α-Fe 2 O 3 ) using multivariate curve resolution-alternating least squares (MCR-ALS) with Raman microspectroscopic mapping: implications for the search for life on Mars. The Analyst 2017, 142 (17) , 3140-3156. https://doi.org/10.1039/C7AN00481H
  157. Haoran Wei, Alexis McCarthy, Junyeob Song, Wei Zhou, Peter J. Vikesland. Quantitative SERS by hot spot normalization – surface enhanced Rayleigh band intensity as an alternative evaluation parameter for SERS substrate performance. Faraday Discussions 2017, 205 , 491-504. https://doi.org/10.1039/C7FD00125H
  158. Malama Chisanga, Howbeer Muhamadali, Richard Kimber, Royston Goodacre. Quantitative detection of isotopically enriched E. coli cells by SERS. Faraday Discussions 2017, 205 , 331-343. https://doi.org/10.1039/C7FD00150A
  159. Nada Abidi, Raimo Franke, Peter Findeisen, Frank Klawonn. Alignment of time-resolved data from high throughput experiments. Journal of Bioinformatics and Computational Biology 2016, 14 (06) , 1650030. https://doi.org/10.1142/S021972001650030X
  160. Stefan Koch, Christoph Bueschl, Maria Doppler, Alexandra Simader, Jacqueline Meng-Reiterer, Marc Lemmens, Rainer Schuhmacher. MetMatch: A Semi-Automated Software Tool for the Comparison and Alignment of LC-HRMS Data from Different Metabolomics Experiments. Metabolites 2016, 6 (4) , 39. https://doi.org/10.3390/metabo6040039
  161. Najla AlMasoud, Yun Xu, Drupad K. Trivedi, Simona Salivo, Tom Abban, Nicholas J. W. Rattray, Ewa Szula, Haitham AlRabiah, Ali Sayqal, Royston Goodacre. Classification of Bacillus and Brevibacillus species using rapid analysis of lipids by mass spectrometry. Analytical and Bioanalytical Chemistry 2016, 408 (27) , 7865-7878. https://doi.org/10.1007/s00216-016-9890-4
  162. Ghazaleh Aliakbarzadeh, Hadi Parastar, Hassan Sereshti. Classification of gas chromatographic fingerprints of saffron using partial least squares discriminant analysis together with different variable selection methods. Chemometrics and Intelligent Laboratory Systems 2016, 158 , 165-173. https://doi.org/10.1016/j.chemolab.2016.09.002
  163. Shaohua Lu, Xin Zhang, Zhuoyong Zhang, Yuping Yang, Yuhong Xiang. Quantitative measurements of binary amino acids mixtures in yellow foxtail millet by terahertz time domain spectroscopy. Food Chemistry 2016, 211 , 494-501. https://doi.org/10.1016/j.foodchem.2016.05.079
  164. Bassam Alfarhani, Maha Al-tameemi, Agustina V. Schenone, Hector C. Goicoechea, Fernando Barbosa, Andres D. Campiglia. Room temperature fluorescence spectroscopy of benzo[a]pyrene metabolites on octadecyl extraction membranes. Microchemical Journal 2016, 129 , 83-89. https://doi.org/10.1016/j.microc.2016.06.010
  165. Hai-Long Wu, Xiao-Li Yin, Hui-Wen Gu, Li-Xia Xie, Ru-Qin Yu. Chemometrics in Bioanalytical Chemistry. 2016,,, 1-38. https://doi.org/10.1002/9780470027318.a9573
  166. Jan Gerretzen, Ewa Szymańska, Jacob Bart, Antony N. Davies, Henk-Jan van Manen, Edwin R. van den Heuvel, Jeroen J. Jansen, Lutgarde M.C. Buydens. Boosting model performance and interpretation by entangling preprocessing selection and variable selection. Analytica Chimica Acta 2016, 938 , 44-52. https://doi.org/10.1016/j.aca.2016.08.022
  167. Carlos Diego L. Albuquerque, Rodrigo B. Nogueira, Ronei J. Poppi. Determination of 17β-estradiol and noradrenaline in dog serum using surface-enhanced Raman spectroscopy and random Forest. Microchemical Journal 2016, 128 , 95-101. https://doi.org/10.1016/j.microc.2016.04.012
  168. Natalia Tonello, Marcela Beatriz Moressi, Sebastián Noel Robledo, Fabiana D’Eramo, Juan Miguel Marioli. Square wave voltammetry with multivariate calibration tools for determination of eugenol, carvacrol and thymol in honey. Talanta 2016, 158 , 306-314. https://doi.org/10.1016/j.talanta.2016.05.071
  169. B. Fatemeh Nobakht, Rasoul Aliannejad, Mostafa Rezaei-Tavirani, Afsaneh Arefi Oskouie, Mohammad Taghi Naseri, Hadi Parastar, Ghazaleh Aliakbarzadeh, Fariba Fathi, Salman Taheri. NMR- and GC/MS-based metabolomics of sulfur mustard exposed individuals: a pilot study. Biomarkers 2016, 21 (6) , 479-489. https://doi.org/10.3109/1354750X.2016.1153725
  170. Long Wu, Sabine Amon, Henry Lam. A hybrid retention time alignment algorithm for SWATH-MS data. PROTEOMICS 2016, 16 (15-16) , 2272-2283. https://doi.org/10.1002/pmic.201500511
  171. Nika Erjavec, Giulietta Pinato, Kerstin Ramser. Raman spectroscopy as a tool for detecting mitochondrial fitness. Journal of Raman Spectroscopy 2016, 47 (8) , 933-939. https://doi.org/10.1002/jrs.4930
  172. Fabien Baldacci-Cresp, Pierre-Yves Sacré, Laure Twyffels, Adeline Mol, Marjorie Vermeersch, Eric Ziemons, Philippe Hubert, David Pérez-Morga, Mondher El Jaziri, Janice de Almeida Engler, Marie Baucher. Poplar–Root Knot Nematode Interaction: A Model for Perennial Woody Species. Molecular Plant-Microbe Interactions 2016, 29 (7) , 560-572. https://doi.org/10.1094/MPMI-01-16-0015-R
  173. Thomas Gillgren, András Gorzsás. A one-pot set-up for real-time reaction monitoring by FTIR spectroscopy. Wood Science and Technology 2016, 50 (3) , 567-580. https://doi.org/10.1007/s00226-016-0801-9
  174. Igor Bisio, Alessandro Delfino, Fabio Lavagetto, Andrea Sciarrone. Enabling smartphone-centric platforms for in-home rehabilitation: A comparison among movement recognition approaches. 2016,,, 1-6. https://doi.org/10.1109/ICC.2016.7511596
  175. Marco Grasso, Alessandra Menafoglio, Bianca M. Colosimo, Piercesare Secchi. Using Curve-Registration Information for Profile Monitoring. Journal of Quality Technology 2016, 48 (2) , 99-127. https://doi.org/10.1080/00224065.2016.11918154
  176. Shao Liu, Yi-Zeng Liang, Hai-tao Liu. Chemometrics applied to quality control and metabolomics for traditional Chinese medicines. Journal of Chromatography B 2016, 1015-1016 , 82-91. https://doi.org/10.1016/j.jchromb.2016.02.011
  177. Evelin Boros, Peter Bak Porse, Inga Nielsen, Sergey Kucheryavskiy. Using Raman spectroscopic imaging for non-destructive analysis of filler distribution in chalk filled polypropylene. Journal of Applied Polymer Science 2016, 133 (7) , n/a-n/a. https://doi.org/10.1002/app.43016
  178. Elis Daiane Pauli, Ieda Spacino Scarminio, Romà Tauler. Analytical investigation of secondary metabolites extracted from Camellia sinensis L. leaves using a HPLC-DAD-ESI/MS data fusion strategy and chemometric methods. Journal of Chemometrics 2016, 30 (2) , 75-85. https://doi.org/10.1002/cem.2772
  179. Robert F. Swarthout, Jonas Gros, J. Samuel Arey, Robert K. Nelson, David L. Valentine, Christopher M. Reddy. Comprehensive Two-Dimensional Gas Chromatography to Assess Petroleum Product Weathering. 2016,,, 129-149. https://doi.org/10.1007/8623_2016_219
  180. Emilio Marengo, Elisa Robotti, Fabio Quasso. Differential Analysis of 2-D Maps by Pixel-Based Approaches. 2016,,, 299-327. https://doi.org/10.1007/978-1-4939-3255-9_17
  181. Michal Staniszewski, Agnieszka Skorupa, Lukasz Boguszewicz, Maria Sokol, Andrzej Polanski. Preprocessing Methods in Nuclear Magnetic Resonance Spectroscopy. 2016,,, 341-352. https://doi.org/10.1007/978-3-319-39796-2_28
  182. Alexandra E. Schulze, Dalene De Beer, Sithandiwe E. Mazibuko, Christo J. F. Muller, Candice Roux, Elize L. Willenburg, Nyemb Nyunaï, Johan Louw, Marena Manley, Elizabeth Joubert. Assessing similarity analysis of chromatographic fingerprints of Cyclopia subternata extracts as potential screening tool for in vitro glucose utilisation. Analytical and Bioanalytical Chemistry 2016, 408 (2) , 639-649. https://doi.org/10.1007/s00216-015-9147-7
  183. Robert K. Nelson, Christoph Aeppli, J. Samuel Arey, Huan Chen, André H.B. de Oliveira, Christiane Eiserbeck, Glenn S. Frysinger, Richard B. Gaines, Kliti Grice, Jonas Gros, Gregory J. Hall, Hector H.F. Koolen, Karin L. Lemkau, Amy M. McKenna, Christopher M. Reddy, Ryan P. Rodgers, Robert F. Swarthout, David L. Valentine, Helen K. White. Applications of comprehensive two-dimensional gas chromatography (GC × GC) in studying the source, transport, and fate of petroleum hydrocarbons in the environment. 2016,,, 399-448. https://doi.org/10.1016/B978-0-12-803832-1.00008-8
  184. Jan H. Christensen, Giorgio Tomasi. A multivariate approach to oil hydrocarbon fingerprinting and spill source identification. 2016,,, 747-788. https://doi.org/10.1016/B978-0-12-803832-1.00016-7
  185. A. de Juan, R. Tauler. Multivariate Curve Resolution-Alternating Least Squares for Spectroscopic Data. 2016,,, 5-51. https://doi.org/10.1016/B978-0-444-63638-6.00002-4
  186. Carla M. Teglia, Romina Brasca, Luciana Vera-Candioti, Héctor C. Goicoechea. A novel approach based on capillary electrophoresis coupled to augmented multivariate curve resolution-alternating least-squares modeling for the determination of pKa of 2-hydroxy-4,6-dimethylpyrimidine in nicarbazin. Chemometrics and Intelligent Laboratory Systems 2016, 150 , 1-8. https://doi.org/10.1016/j.chemolab.2015.11.001
  187. Martin Lopatka, Andrei Barcaru, Marjan J. Sjerps, Gabriel Vivó-Truyols. Leveraging probabilistic peak detection to estimate baseline drift in complex chromatographic samples. Journal of Chromatography A 2016, 1431 , 122-130. https://doi.org/10.1016/j.chroma.2015.12.063
  188. Najla AlMasoud, Yun Xu, David I. Ellis, Paul Rooney, Jane F. Turton, Royston Goodacre. Rapid discrimination of Enterococcus faecium strains using phenotypic analytical techniques. Analytical Methods 2016, 8 (42) , 7603-7613. https://doi.org/10.1039/C6AY02326F
  189. Pan Ma, Zhimin Zhang, Xinyi Zhou, Yonghuan Yun, Yizeng Liang, Hongmei Lu. Feature extraction from resolution perspective for gas chromatography-mass spectrometry datasets. RSC Advances 2016, 6 (115) , 113997-114004. https://doi.org/10.1039/C6RA17864B
  190. Igor Bisio, Alessandro Delfino, Fabio Lavagetto, Andrea Sciarrone. Enabling IoT for In-Home Rehabilitation: Accelerometer Signals Classification Methods for Activity and Movement Recognition. IEEE Internet of Things Journal 2016, , 1-1. https://doi.org/10.1109/JIOT.2016.2628938
  191. Fred E Lytle, Randall K Julian. Automatic Processing of Chromatograms in a High-Throughput Environment. Clinical Chemistry 2016, 62 (1) , 144-153. https://doi.org/10.1373/clinchem.2015.238816
  192. Deborah Custers, Patricia Courselle, Sandra Apers, Eric Deconinck. Chemometrical analysis of fingerprints for the detection of counterfeit and falsified medicines. Reviews in Analytical Chemistry 2016, 35 (4) https://doi.org/10.1515/revac-2016-0013
  193. Federico Marini, Beata Walczak. Particle swarm optimization (PSO). A tutorial. Chemometrics and Intelligent Laboratory Systems 2015, 149 , 153-165. https://doi.org/10.1016/j.chemolab.2015.08.020
  194. Zewei Chen, Zhuoyong Zhang, Ruohua Zhu, Yuhong Xiang, Yuping Yang, Peter B. Harrington. Application of terahertz time-domain spectroscopy combined with chemometrics to quantitative analysis of imidacloprid in rice samples. Journal of Quantitative Spectroscopy and Radiative Transfer 2015, 167 , 1-9. https://doi.org/10.1016/j.jqsrt.2015.07.018
  195. Ali R. Jalalvand, Mohammad-Bagher Gholivand, Hector C. Goicoechea. Multidimensional voltammetry: Four-way multivariate calibration with third-order differential pulse voltammetric data for multi-analyte quantification in the presence of uncalibrated interferences. Chemometrics and Intelligent Laboratory Systems 2015, 148 , 60-71. https://doi.org/10.1016/j.chemolab.2015.09.003
  196. C. Carey, T. Boucher, S. Mahadevan, P. Bartholomew, M. D. Dyar. Machine learning tools formineral recognition and classification from Raman spectroscopy. Journal of Raman Spectroscopy 2015, 46 (10) , 894-903. https://doi.org/10.1002/jrs.4757
  197. Ron Wehrens, Tom G. Bloemberg, Paul H.C. Eilers. Fast parametric time warping of peak lists: Fig. 1.. Bioinformatics 2015, 31 (18) , 3063-3065. https://doi.org/10.1093/bioinformatics/btv299
  198. Jan Gerretzen, Lutgarde M.C. Buydens, Ariette O. Tromp – van den Beukel, Elisabeth Koussissi, Eric R. Brouwer, Jeroen J. Jansen, Ewa Szymańska. A novel approach for analyzing gas chromatography-mass spectrometry/olfactometry data. Chemometrics and Intelligent Laboratory Systems 2015, 146 , 290-296. https://doi.org/10.1016/j.chemolab.2015.05.027
  199. Ali R. Jalalvand, Mohammad-Bagher Gholivand, Hector C. Goicoechea, Åsmund Rinnan, Thomas Skov. Advanced and tailored applications of an efficient electrochemical approach assisted by AsLSSR–COW–rPLS and finding ways to cope with challenges arising from the nature of voltammetric data. Chemometrics and Intelligent Laboratory Systems 2015, 146 , 437-446. https://doi.org/10.1016/j.chemolab.2015.06.017
  200. Xin Zhang, Anna de Juan, Romà Tauler. Multivariate Curve Resolution Applied to Hyperspectral Imaging Analysis of Chocolate Samples. Applied Spectroscopy 2015, 69 (8) , 993-1003. https://doi.org/10.1366/14-07819
  201. L. Rocha-Osornio, J. L. Pichardo-Molina, G. Barbosa-Sabanero, J. M. de la Roca, C. Frausto-Reyes, R. Huerta-Franco, J. A. Martínez-García. Characterization of Breast Cancer Tissue From a Rat Model With and Without Cancer: The Use of Raman Spectroscopy. Spectroscopy Letters 2015, 48 (6) , 393-402. https://doi.org/10.1080/00387010.2014.895386
  202. Hüseyin Kaya, Şule Gündüz-Öğüdücü. A distance based time series classification framework. Information Systems 2015, 51 , 27-42. https://doi.org/10.1016/j.is.2015.02.005
  203. L. Jiao, X. Wang, S. Bing, L. Wang, H. Li. The Application of Dynamic Time Warping to the Quality Evaluation of Radix Puerariae thomsonii: Correcting Retention Time Shift in the Chromatographic Fingerprints. Journal of Chromatographic Science 2015, 53 (6) , 968-973. https://doi.org/10.1093/chromsci/bmu161
  204. Joe Wandy, Rónán Daly, Rainer Breitling, Simon Rogers. Incorporating peak grouping information for alignment of multiple liquid chromatography-mass spectrometry datasets. Bioinformatics 2015, 31 (12) , 1999-2006. https://doi.org/10.1093/bioinformatics/btv072
  205. John Schwacke, Timothy P. Millar, Charles E. Hammond, Arindam Saha, Brenda J. Hoffman, Joseph Romagnuolo, Elizabeth G. Hill, Adam J. Smolka. Discrimination of Normal and Esophageal Cancer Plasma Proteomes by MALDI-TOF Mass Spectrometry. Digestive Diseases and Sciences 2015, 60 (6) , 1645-1654. https://doi.org/10.1007/s10620-014-3513-8
  206. Carlos D.L. Albuquerque, Ronei J. Poppi. Detection of malathion in food peels by surface-enhanced Raman imaging spectroscopy and multivariate curve resolution. Analytica Chimica Acta 2015, 879 , 24-33. https://doi.org/10.1016/j.aca.2015.04.019
  207. S. Piqueras, C. Krafft, C. Beleites, K. Egodage, F. von Eggeling, O. Guntinas-Lichius, J. Popp, R. Tauler, A. de Juan. Combining multiset resolution and segmentation for hyperspectral image analysis of biological tissues. Analytica Chimica Acta 2015, 881 , 24-36. https://doi.org/10.1016/j.aca.2015.04.053
  208. Yanling Wu, Qingwei Gao, Yuanyuan Zhang. A robust baseline elimination method based on community information. Digital Signal Processing 2015, 40 , 53-62. https://doi.org/10.1016/j.dsp.2015.02.015
  209. Pierre-François Chavez, Pierre Lebrun, Pierre-Yves Sacré, Charlotte De Bleye, Lauranne Netchacovitch, Serge Cuypers, Jérôme Mantanus, Henri Motte, Martin Schubert, Brigitte Evrard, Philippe Hubert, Eric Ziemons. Optimization of a pharmaceutical tablet formulation based on a design space approach and using vibrational spectroscopy as PAT tool. International Journal of Pharmaceutics 2015, 486 (1-2) , 13-20. https://doi.org/10.1016/j.ijpharm.2015.03.025
  210. Leslie R. Euceda, Guro F. Giskeødegård, Tone F. Bathen. Preprocessing of NMR metabolomics data. Scandinavian Journal of Clinical and Laboratory Investigation 2015, 75 (3) , 193-203. https://doi.org/10.3109/00365513.2014.1003593
  211. Jian Xu, Qing-Song Xu, Chi-On Chan, Daniel Kam-Wah Mok, Lun-Zhao Yi, Foo-Tim Chau. Identifying bioactive components in natural products through chromatographic fingerprint. Analytica Chimica Acta 2015, 870 , 45-55. https://doi.org/10.1016/j.aca.2015.02.030
  212. Pierre-Yves Sacré, Lauranne Netchacovitch, Charlotte De Bleye, Pierre-François Chavez, Cécile Servais, Régis Klinkenberg, Bruno Streel, Philippe Hubert, Eric Ziemons. Thorough characterization of a Self-Emulsifying Drug Delivery System with Raman hyperspectral imaging: A case study. International Journal of Pharmaceutics 2015, 484 (1-2) , 85-94. https://doi.org/10.1016/j.ijpharm.2015.02.052
  213. Arnald Alonso, Sara Marsal, Antonio Julià. Analytical Methods in Untargeted Metabolomics: State of the Art in 2015. Frontiers in Bioengineering and Biotechnology 2015, 3 https://doi.org/10.3389/fbioe.2015.00023
  214. Mingjing Zhang, Ming Wen, Zhi-Min Zhang, Hongmei Lu, Yizeng Liang, Dejian Zhan. Robust alignment of chromatograms by statistically analyzing the shifts matrix generated by moving window fast Fourier transform cross-correlation. Journal of Separation Science 2015, 38 (6) , 965-974. https://doi.org/10.1002/jssc.201401235
  215. Tamás Firkala, Attila Farkas, Balázs Vajna, Zsombor Kristóf Nagy, György Pokol, György Marosi, Imre Miklós Szilágyi. Quantification of low drug concentration in model formulations with multivariate analysis using surface enhanced Raman chemical imaging. Journal of Pharmaceutical and Biomedical Analysis 2015, 107 , 318-324. https://doi.org/10.1016/j.jpba.2014.12.039
  216. Ron Wehrens, Elisabete Carvalho, Paul D. Fraser. Metabolite profiling in LC–DAD using multivariate curve resolution: the alsace package for R. Metabolomics 2015, 11 (1) , 143-154. https://doi.org/10.1007/s11306-014-0683-5
  217. Mireia Farrés, Benjamí Piña, Romà Tauler. Chemometric evaluation of Saccharomyces cerevisiae metabolic profiles using LC–MS. Metabolomics 2015, 11 (1) , 210-224. https://doi.org/10.1007/s11306-014-0689-z
  218. Judith Felten, Hardy Hall, Joaquim Jaumot, Romà Tauler, Anna de Juan, András Gorzsás. Vibrational spectroscopic image analysis of biological material using multivariate curve resolution–alternating least squares (MCR-ALS). Nature Protocols 2015, 10 (2) , 217-240. https://doi.org/10.1038/nprot.2015.008
  219. Sara Mostafapour, Hadi Parastar. N-way partial least squares with variable importance in projection combined to GC × GC-TOFMS as a reliable tool for toxicity identification of fresh and weathered crude oils. Analytical and Bioanalytical Chemistry 2015, 407 (1) , 285-295. https://doi.org/10.1007/s00216-014-8076-1
  220. Saer Samanipour, Petros Dimitriou-Christidis, Jonas Gros, Aureline Grange, J. Samuel Arey. Analyte quantification with comprehensive two-dimensional gas chromatography: Assessment of methods for baseline correction, peak delineation, and matrix effect elimination for real samples. Journal of Chromatography A 2015, 1375 , 123-139. https://doi.org/10.1016/j.chroma.2014.11.049
  221. Mathieu Boiret, Anna de Juan, Nathalie Gorretta, Yves-Michel Ginot, Jean-Michel Roger. Distribution of a low dose compound within pharmaceutical tablet by using multivariate curve resolution on Raman hyperspectral images. Journal of Pharmaceutical and Biomedical Analysis 2015, 103 , 35-43. https://doi.org/10.1016/j.jpba.2014.10.024
  222. Kristian Hovde Liland. 4S Peak Filling – baseline estimation by iterative mean suppression. MethodsX 2015, 2 , 135-140. https://doi.org/10.1016/j.mex.2015.02.009
  223. Joaquim Jaumot, Romà Tauler. Potential use of multivariate curve resolution for the analysis of mass spectrometry images. The Analyst 2015, 140 (3) , 837-846. https://doi.org/10.1039/C4AN00801D
  224. Madineh Chaharlangi, Hadi Parastar, Akbar Malekpour. Analysis of bioactive constituents of saffron using ultrasonic assisted emulsification microextraction combined with high-performance liquid chromatography with diode array detector: a chemometric study. RSC Advances 2015, 5 (33) , 26246-26254. https://doi.org/10.1039/C5RA00488H
  225. R. Smith, D. Ventura, J. T. Prince. LC-MS alignment in theory and practice: a comprehensive algorithmic review. Briefings in Bioinformatics 2015, 16 (1) , 104-117. https://doi.org/10.1093/bib/bbt080
  226. Riccardo Nescatelli, Rossana Claudia Bonanni, Remo Bucci, Antonio L. Magrì, Andrea D. Magrì, Federico Marini. Geographical traceability of extra virgin olive oils from Sabina PDO by chromatographic fingerprinting of the phenolic fraction coupled to chemometrics. Chemometrics and Intelligent Laboratory Systems 2014, 139 , 175-180. https://doi.org/10.1016/j.chemolab.2014.09.012
  227. P.-Y. Sacré, C. De Bleye, P.-F. Chavez, L. Netchacovitch, Ph. Hubert, E. Ziemons. Data processing of vibrational chemical imaging for pharmaceutical applications. Journal of Pharmaceutical and Biomedical Analysis 2014, 101 , 123-140. https://doi.org/10.1016/j.jpba.2014.04.012
  228. Rabia Korifi, Yveline Le Dréau, Nathalie Dupuy. Comparative study of the alignment method on experimental and simulated chromatographic data. Journal of Separation Science 2014, 37 (22) , 3276-3291. https://doi.org/10.1002/jssc.201400700
  229. Lunzhao Yi, Naiping Dong, Yonghuan Yun, Baichuan Deng, Shao Liu, Yi Zhang, Yizeng Liang. WITHDRAWN: Recent advances in chemometric methods for plant metabolomics: A review. Biotechnology Advances 2014, https://doi.org/10.1016/j.biotechadv.2014.11.008
  230. Xuan Zhong, Jun Yan, Yan-Chun Li, Bo Kong, Hong-Bing Lu, Yi-Zeng Liang. A novel strategy for quantitative analysis of the formulated complex system using chromatographic fingerprints combined with some chemometric techniques. Journal of Chromatography A 2014, 1370 , 179-186. https://doi.org/10.1016/j.chroma.2014.10.050
  231. Kássio M.G. Lima, Carmen Bedia, Romá Tauler. A non-target chemometric strategy applied to UPLC-MS sphingolipid analysis of a cell line exposed to chlorpyrifos pesticide: A feasibility study. Microchemical Journal 2014, 117 , 255-261. https://doi.org/10.1016/j.microc.2014.07.010
  232. Hui-Wen Gu, Hai-Long Wu, Xiao-Li Yin, Yong Li, Ya-Juan Liu, Hui Xia, Shu-Rong Zhang, Yi-Feng Jin, Xiao-Dong Sun, Ru-Qin Yu, Peng-Yuan Yang, Hao-Jie Lu. Multi-targeted interference-free determination of ten β-blockers in human urine and plasma samples by alternating trilinear decomposition algorithm-assisted liquid chromatography–mass spectrometry in full scan mode: Comparison with multiple reaction monitoring. Analytica Chimica Acta 2014, 848 , 10-24. https://doi.org/10.1016/j.aca.2014.08.052
  233. Nadia Akvan, Hadi Parastar. Second-order calibration for simultaneous determination of pharmaceuticals in water samples by solid-phase extraction and fast high-performance liquid chromatography with diode array detector. Chemometrics and Intelligent Laboratory Systems 2014, 137 , 146-154. https://doi.org/10.1016/j.chemolab.2014.07.004
  234. Hooman Seifi, Saeed Masoum, Soodabe Seifi. Performance assessment of chemometric resolution methods utilized for extraction of pure components from overlapped signals in gas chromatography–mass spectrometry. Journal of Chromatography A 2014, 1365 , 173-182. https://doi.org/10.1016/j.chroma.2014.08.095
  235. W.E. Wallace, A. Srivastava, K.H. Telu, Y. Simón-Manso. Pairwise alignment of chromatograms using an extended Fisher–Rao metric. Analytica Chimica Acta 2014, 841 , 10-16. https://doi.org/10.1016/j.aca.2014.07.004
  236. Anna de Juan, Sara Piqueras, Marcel Maeder, Thomas Hancewicz, Ludovic Duponchel, Romà Tauler. Chemometric Tools for Image Analysis. 2014,,, 57-110. https://doi.org/10.1002/9783527678136.ch2
  237. Najla AlMasoud, Yun Xu, Nicoletta Nicolaou, Royston Goodacre. Optimization of matrix assisted desorption/ionization time of flight mass spectrometry (MALDI-TOF-MS) for the characterization of Bacillus and Brevibacillus species. Analytica Chimica Acta 2014, 840 , 49-57. https://doi.org/10.1016/j.aca.2014.06.032
  238. Mohammad-Bagher Gholivand, Ali R. Jalalvand, Hector C. Goicoechea. Computer-assisted electrochemical fabrication of a highly selective and sensitive amperometric nitrite sensor based on surface decoration of electrochemically reduced graphene oxide nanosheets with CoNi bimetallic alloy nanoparticles. Materials Science and Engineering: C 2014, 40 , 109-120. https://doi.org/10.1016/j.msec.2014.03.044
  239. Bieke Dejaegher. Multivariate Data Analysis of Plants. 2014,,, 1-31. https://doi.org/10.1002/9780470027318.a9941
  240. Wim P.H. de Boer, Jan Lankelma. Two-dimensional semi-parametric alignment of chromatograms. Journal of Chromatography A 2014, 1345 , 193-199. https://doi.org/10.1016/j.chroma.2014.04.034
  241. Mirta R. Alcaráz, Luciana Vera-Candioti, María J. Culzoni, Héctor C. Goicoechea. Ultrafast quantitation of six quinolones in water samples by second-order capillary electrophoresis data modeling with multivariate curve resolution–alternating least squares. Analytical and Bioanalytical Chemistry 2014, 406 (11) , 2571-2580. https://doi.org/10.1007/s00216-014-7657-3
  242. Xinbo Liu, Zhimin Zhang, Pedro F. M. Sousa, Chen Chen, Meilan Ouyang, Yangchao Wei, Yizeng Liang, Yong Chen, Chaoping Zhang. Selective iteratively reweighted quantile regression for baseline correction. Analytical and Bioanalytical Chemistry 2014, 406 (7) , 1985-1998. https://doi.org/10.1007/s00216-013-7610-x
  243. Pierre-Yves Sacré, Pierre Lebrun, Pierre-François Chavez, Charlotte De Bleye, Lauranne Netchacovitch, Eric Rozet, Régis Klinkenberg, Bruno Streel, Philippe Hubert, Eric Ziemons. A new criterion to assess distributional homogeneity in hyperspectral images of solid pharmaceutical dosage forms. Analytica Chimica Acta 2014, 818 , 7-14. https://doi.org/10.1016/j.aca.2014.02.014
  244. S. Piqueras, L. Duponchel, R. Tauler, A. de Juan. Monitoring polymorphic transformations by using in situ Raman hyperspectral imaging and image multiset analysis. Analytica Chimica Acta 2014, 819 , 15-25. https://doi.org/10.1016/j.aca.2014.02.027
  245. Adriano de Araújo Gomes, Mirta Raquel Alcaraz, Hector C. Goicoechea, Mario Cesar U. Araújo. The Successive Projections Algorithm for interval selection in trilinear partial least-squares with residual bilinearization. Analytica Chimica Acta 2014, 811 , 13-22. https://doi.org/10.1016/j.aca.2013.12.022
  246. Nikolai A. Sinkov, P. Mark L. Sandercock, James J. Harynuk. Chemometric classification of casework arson samples based on gasoline content. Forensic Science International 2014, 235 , 24-31. https://doi.org/10.1016/j.forsciint.2013.11.014
  247. Mohammad-Bagher Gholivand, Ali R. Jalalvand, Hector C. Goicoechea, Thomas Skov. Chemometrics-assisted simultaneous voltammetric determination of ascorbic acid, uric acid, dopamine and nitrite: Application of non-bilinear voltammetric data for exploiting first-order advantage. Talanta 2014, 119 , 553-563. https://doi.org/10.1016/j.talanta.2013.11.028
  248. Sergio Oller-Moreno, Antonio Pardo, Juan Manuel Jimenez-Soto, Josep Samitier, Santiago Marco. Adaptive Asymmetric Least Squares baseline estimation for analytical instruments. 2014,,, 1-5. https://doi.org/10.1109/SSD.2014.6808837
  249. Maria T Grinde, Nirma Skrbo, Siver A Moestue, Einar A Rødland, Eldrid Borgan, Alexandr Kristian, Beathe Sitter, Tone F Bathen, Anne-Lise Børresen-Dale, Gunhild M Mælandsmo, Olav Engebraaten, Therese Sørlie, Elisabetta Marangoni, Ingrid S Gribbestad. Interplay of choline metabolites and genes in patient-derived breast cancer xenografts. Breast Cancer Research 2014, 16 (1) https://doi.org/10.1186/bcr3597
  250. Michal Marczyk, Joanna Polanska, Andrzej Polanski. Comparison of Algorithms for Profile-Based Alignment of Low Resolution MALDI-ToF Spectra. 2014,,, 193-201. https://doi.org/10.1007/978-3-319-02309-0_20
  251. Zhimin Zhang, Yizeng Liang, Peishan Xie, Footim Chau, Kelvin Chan. Chromatographic Fingerprinting and Chemometric Techniques for Quality Control of Herb Medicines. 2014,,, 133-153. https://doi.org/10.1007/978-3-319-03801-8_8
  252. Foo-tim Chau, Qing-song Xu, Daniel Man-yuen Sze, Hoi-yan Chan, Tsui-yan Lau, Da-lin Yuan, Michelle Chun-har Ng, Kei Fan, Daniel Kam-wah Mok, Yi-zeng Liang. A New Methodology for Uncovering the Bioactive Fractions in Herbal Medicine Using the Approach of Quantitative Pattern-Activity Relationship. 2014,,, 155-172. https://doi.org/10.1007/978-3-319-03801-8_9
  253. Paul H.C. Eilers, Pieter M. Kroonenberg. Modeling and correction of Raman and Rayleigh scatter in fluorescence landscapes. Chemometrics and Intelligent Laboratory Systems 2014, 130 , 1-5. https://doi.org/10.1016/j.chemolab.2013.09.002
  254. Shixuan He, Wei Zhang, Lijuan Liu, Yu Huang, Jiming He, Wanyi Xie, Peng Wu, Chunlei Du. Baseline correction for Raman spectra using an improved asymmetric least squares method. Anal. Methods 2014, 6 (12) , 4402-4407. https://doi.org/10.1039/C4AY00068D
  255. Fabrice Krier, Jérôme Mantanus, Pierre-Yves Sacré, Pierre-François Chavez, Justine Thiry, Aude Pestieau, Eric Rozet, Eric Ziemons, Philippe Hubert, Brigitte Evrard. PAT tools for the control of co-extrusion implants manufacturing process. International Journal of Pharmaceutics 2013, 458 (1) , 15-24. https://doi.org/10.1016/j.ijpharm.2013.09.040
  256. Paul G. Stevenson, Danielle N. Bassanese, Neil W. Barnett, Xavier A. Conlan. Improved 2D-HPLC of red wine by incorporating pre-process signal-smoothing algorithms. Journal of Separation Science 2013, 36 (21-22) , 3503-3510. https://doi.org/10.1002/jssc.201300616
  257. Jan Jäger, Judith Moosburger-Will, Siegfried Horn. Determination of nano-roughness of carbon fibers by atomic force microscopy. Journal of Materials Science 2013, 48 (19) , 6803-6810. https://doi.org/10.1007/s10853-013-7485-4
  258. Jasper Engel, Jan Gerretzen, Ewa Szymańska, Jeroen J. Jansen, Gerard Downey, Lionel Blanchet, Lutgarde M.C. Buydens. Breaking with trends in pre-processing?. TrAC Trends in Analytical Chemistry 2013, 50 , 96-106. https://doi.org/10.1016/j.trac.2013.04.015
  259. Jijie Wang, Henry Lam. Graph-based peak alignment algorithms for multiple liquid chromatography-mass spectrometry datasets. Bioinformatics 2013, 29 (19) , 2469-2476. https://doi.org/10.1093/bioinformatics/btt435
  260. Simone Lombardi, Katarzyna Bizon, Gaetano Continillo, Ezio Mancaruso, Bianca Maria Vaglieco. Dynamic Analysis of Emission Spectra in HCCI Combustion. 2013,,https://doi.org/10.4271/2013-24-0042
  261. Zhong-Da Zeng, Helmut M. Hugel, Philip J. Marriott. Simultaneous estimation of retention times of overlapping primary peaks in comprehensive two-dimensional GC. Journal of Separation Science 2013, 36 (17) , 2728-2737. https://doi.org/10.1002/jssc.201300267
  262. Wei Jiang, Zhi-Min Zhang, YongHuan Yun, De-Jian Zhan, Yi-Bao Zheng, Yi-Zeng Liang, Zhen Yu Yang, Ling Yu. Comparisons of Five Algorithms for Chromatogram Alignment. Chromatographia 2013, 76 (17-18) , 1067-1078. https://doi.org/10.1007/s10337-013-2513-8
  263. Kyo Bin Kang, Dong Young Lee, Tae Bum Kim, Seung Hyun Kim, Hyo Jin Kim, Jinwoong Kim, Sang Hyun Sung. Prediction of tyrosinase inhibitory activities of Morus alba root bark extracts from HPLC fingerprints. Microchemical Journal 2013, 110 , 731-738. https://doi.org/10.1016/j.microc.2013.08.012
  264. Ron Wehrens, Elisabete Carvalho, Domenico Masuero, Anna de Juan, Stefan Martens. High-throughput carotenoid profiling using multivariate curve resolution. Analytical and Bioanalytical Chemistry 2013, 405 (15) , 5075-5086. https://doi.org/10.1007/s00216-012-6555-9
  265. Tom G. Bloemberg, Jan Gerretzen, Anton Lunshof, Ron Wehrens, Lutgarde M.C. Buydens. Warping methods for spectroscopic and chromatographic signal alignment: A tutorial. Analytica Chimica Acta 2013, 781 , 14-32. https://doi.org/10.1016/j.aca.2013.03.048
  266. Chao Chen, Jie Yuan, Xiao-Jie Li, Zhi-Bin Shen, Dao-Hai Yu, Jun-Fang Zhu, Fan-Lin Zeng. Chemometrics-Based Approach to Feature Selection of Chromatographic Profiles and its Application to Search Active Fraction of Herbal Medicine. Chemical Biology & Drug Design 2013, 81 (6) , 688-694. https://doi.org/10.1111/cbdd.12114
  267. Trung Vu, Kris Laukens. Getting Your Peaks in Line: A Review of Alignment Methods for NMR Spectral Data. Metabolites 2013, 3 (2) , 259-276. https://doi.org/10.3390/metabo3020259
  268. Piotr Zerzucha, Małgorzata Kazura, Dalene de Beer, Elizabeth Joubert, Alexandra E. Schulze, Theresa Beelders, André de Villiers, Beata Walczak. A new concept for variance analysis of hyphenated chromatographic data avoiding signal warping. Journal of Chromatography A 2013, 1291 , 64-72. https://doi.org/10.1016/j.chroma.2013.03.059
  269. Zhong Li, Jia-Jun Wang, Jing Huang, Zhi-Min Zhang, Hong-Mei Lu, Yi-Bao Zheng, De-Jian Zhan, Yi-Zeng Liang. Nonlinear alignment of chromatograms by means of moving window fast Fourier transfrom cross-correlation. Journal of Separation Science 2013, 36 (9-10) , 1677-1684. https://doi.org/10.1002/jssc.201201021
  270. Tone F. Bathen, Brigitte Geurts, Beathe Sitter, Hans E. Fjøsne, Steinar Lundgren, Lutgarde M. Buydens, Ingrid S. Gribbestad, Geert Postma, Guro F. Giskeødegård, . Feasibility of MR Metabolomics for Immediate Analysis of Resection Margins during Breast Cancer Surgery. PLoS ONE 2013, 8 (4) , e61578. https://doi.org/10.1371/journal.pone.0061578
  271. Paul G. Stevenson, Xavier A. Conlan, Neil W. Barnett. Evaluation of the asymmetric least squares baseline algorithm through the accuracy of statistical peak moments. Journal of Chromatography A 2013, 1284 , 107-111. https://doi.org/10.1016/j.chroma.2013.02.012
  272. Yi-Bao Zheng, Zhi-Min Zhang, Yi-Zeng Liang, De-Jian Zhan, Jian-Hua Huang, Yong-Huan Yun, Hua-Lin Xie. Application of fast Fourier transform cross-correlation and mass spectrometry data for accurate alignment of chromatograms. Journal of Chromatography A 2013, 1286 , 175-182. https://doi.org/10.1016/j.chroma.2013.02.063
  273. Hüseyin Kaya, Şule Gündüz-Öğüdücü. SAGA: A novel signal alignment method based on genetic algorithm. Information Sciences 2013, 228 , 113-130. https://doi.org/10.1016/j.ins.2012.12.012
  274. Feng Zhu, Binjie Qin, Weiyue Feng, Huajian Wang, Shaosen Huang, Yisong Lv, Yong Chen. Reducing Poisson noise and baseline drift in x-ray spectral images with bootstrap Poisson regression and robust nonparametric regression. Physics in Medicine and Biology 2013, 58 (6) , 1739-1758. https://doi.org/10.1088/0031-9155/58/6/1739
  275. Kristian Hovde Liland, Martin Høy, Harald Martens, Solve Sæbø. Distribution based truncation for variable selection in subspace methods for multivariate regression. Chemometrics and Intelligent Laboratory Systems 2013, 122 , 103-111. https://doi.org/10.1016/j.chemolab.2013.01.008
  276. Tamás Firkala, Attila Farkas, Balázs Vajna, István Farkas, György Marosi. Investigation of drug distribution in tablets using surface enhanced Raman chemical imaging. Journal of Pharmaceutical and Biomedical Analysis 2013, 76 , 145-151. https://doi.org/10.1016/j.jpba.2012.12.017
  277. Clecio Dantas, Romà Tauler, Márcia Miguel Castro Ferreira. Exploring in vivo violacein biosynthesis by application of multivariate curve resolution on fused UV–VIS absorption, fluorescence, and liquid chromatography–mass spectrometry data. Analytical and Bioanalytical Chemistry 2013, 405 (4) , 1293-1302. https://doi.org/10.1007/s00216-012-6507-4
  278. María del Pilar Godoy-Caballero, María Julia Culzoni, Teresa Galeano-Díaz, María Isabel Acedo-Valenzuela. Novel combination of non-aqueous capillary electrophoresis and multivariate curve resolution-alternating least squares to determine phenolic acids in virgin olive oil. Analytica Chimica Acta 2013, 763 , 11-19. https://doi.org/10.1016/j.aca.2012.12.014
  279. Christine M. Zwart, David H. Frakes. Control Grid Motion Estimation for Efficient Application of Optical Flow. Synthesis Lectures on Algorithms and Software in Engineering 2013, 5 (1) , 1-87. https://doi.org/10.2200/S00461ED1V01Y201212ASE011
  280. Mario Li Vigni, Caterina Durante, Marina Cocchi. Exploratory Data Analysis. 2013,,, 55-126. https://doi.org/10.1016/B978-0-444-59528-7.00003-X
  281. Anna de Juan, Sílvia Mas. Multivariate Curve Resolution Methods for Food Chemistry. 2013,,, 235-263. https://doi.org/10.1016/B978-0-444-59528-7.00006-5
  282. Francesco Savorani, Morten Arendt Rasmussen, Åsmund Rinnan, Søren Balling Engelsen. Interval-Based Chemometric Methods in NMR Foodomics. 2013,,, 449-486. https://doi.org/10.1016/B978-0-444-59528-7.00012-0
  283. Elisa Salvatore, Marta Bevilacqua, Rasmus Bro, Federico Marini, Marina Cocchi. Classification Methods of Multiway Arrays as a Basic Tool for Food PDO Authentication. 2013,,, 339-382. https://doi.org/10.1016/B978-0-444-59562-1.00014-1
  284. Elisa Salvatore, Marina Cocchi, Andrea Marchetti, Federico Marini, Anna de Juan. Determination of phenolic compounds and authentication of PDO Lambrusco wines by HPLC-DAD and chemometric techniques. Analytica Chimica Acta 2013, 761 , 34-45. https://doi.org/10.1016/j.aca.2012.11.015
  285. Saeed Masoum, Hadi Ghasemi-Estarki, Hooman Seifi, Ebrahim Haghir Ebrahimabadi, Hadi Parastar. Analysis of the volatile chemical constituents in Mindium laevigatum by gas chromatography — Mass spectrometry and correlative chemometric resolution methods. Microchemical Journal 2013, 106 , 276-281. https://doi.org/10.1016/j.microc.2012.08.004
  286. Xiaoli Wei, Xue Shi, Mark Merrick, Peter Willis, David Alonso, Xiang Zhang. A method of aligning peak lists generated by gas chromatography high-resolution mass spectrometry. The Analyst 2013, 138 (18) , 5453. https://doi.org/10.1039/c3an00667k
  287. Marin Rogojerov, Gábor Keresztury, Mariana Kamenova-Nacheva, Tom Sundius. Testing a new analytical approach for determination of vibrational transition moment directions in low symmetry planar molecules: 1-D- and 2-D-naphthalene. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2012, 98 , 343-354. https://doi.org/10.1016/j.saa.2012.08.046
  288. Nils Hoffmann, Matthias Keck, Heiko Neuweger, Mathias Wilhelm, Petra Högy, Karsten Niehaus, Jens Stoye. Combining peak- and chromatogram-based retention time alignment algorithms for multiple chromatography-mass spectrometry datasets. BMC Bioinformatics 2012, 13 (1) https://doi.org/10.1186/1471-2105-13-214
  289. Maria D Cao, Guro F Giskeødegård, Tone F Bathen, Beathe Sitter, Anna Bofin, Per E Lønning, Steinar Lundgren, Ingrid S Gribbestad. Prognostic value of metabolic response in breast cancer patients receiving neoadjuvant chemotherapy. BMC Cancer 2012, 12 (1) https://doi.org/10.1186/1471-2407-12-39
  290. Guro F. Giskeødegård, Steinar Lundgren, Beathe Sitter, Hans E. Fjøsne, Geert Postma, Lutgarde M. C. Buydens, Ingrid S. Gribbestad, Tone F. Bathen. Lactate and glycine-potential MR biomarkers of prognosis in estrogen receptor-positive breast cancers. NMR in Biomedicine 2012, 25 (11) , 1271-1279. https://doi.org/10.1002/nbm.2798
  291. M. Schubert, J. Engel, L. Thöny-Meyer, F. W. M. R. Schwarze, J. Ihssen. Protection of Wood from Microorganisms by Laccase-Catalyzed Iodination. Applied and Environmental Microbiology 2012, 78 (20) , 7267-7275. https://doi.org/10.1128/AEM.01856-12
  292. Sok Kiang Lau, Peter Winlove, Julian Moger, Olivia L. Champion, Richard W. Titball, Zi Hua Yang, Zheng Rong Yang. A Bayesian Whittaker-Henderson smoother for general-purpose and sample-based spectral baseline estimation and peak extraction. Journal of Raman Spectroscopy 2012, 43 (9) , 1299-1305. https://doi.org/10.1002/jrs.3165
  293. Wiktoria Struck, Paweł Wiczling, Małgorzata Waszczuk-Jankowska, Roman Kaliszan, Michał Jan Markuszewski. New supervised alignment method as a preprocessing tool for chromatographic data in metabolomic studies. Journal of Chromatography A 2012, 1256 , 150-159. https://doi.org/10.1016/j.chroma.2012.07.084
  294. Jasper Engel, Lionel Blanchet, Lutgarde M.C. Buydens, Gerard Downey. Confirmation of brand identity of a Trappist beer by mid-infrared spectroscopy coupled with multivariate data analysis. Talanta 2012, 99 , 426-432. https://doi.org/10.1016/j.talanta.2012.06.005
  295. María J. Culzoni, Ricardo Q. Aucelio, Graciela M. Escandar. High-performance liquid chromatography with fast-scanning fluorescence detection and multivariate curve resolution for the efficient determination of galantamine and its main metabolites in serum. Analytica Chimica Acta 2012, 740 , 27-35. https://doi.org/10.1016/j.aca.2012.06.034
  296. Morten Rye, Ellen M. Fargestad. Preprocessing of electrophoretic images in 2-DE analysis. Chemometrics and Intelligent Laboratory Systems 2012, 117 , 70-79. https://doi.org/10.1016/j.chemolab.2011.09.012
  297. Johan J. de Rooi, Paul H.C. Eilers. Mixture models for baseline estimation. Chemometrics and Intelligent Laboratory Systems 2012, 117 , 56-60. https://doi.org/10.1016/j.chemolab.2011.11.001
  298. Hans J. C. T. Wessels, Tom G. Bloemberg, Maurice van Dael, Ron Wehrens, Lutgarde M. C. Buydens, Lambert P. van den Heuvel, Jolein Gloerich. A comprehensive full factorial LC-MS/MS proteomics benchmark data set. PROTEOMICS 2012, 12 (14) , 2276-2281. https://doi.org/10.1002/pmic.201100284
  299. Leandro Wang Hantao, Helga Gabriela Aleme, Marcio Pozzobon Pedroso, Guilherme Post Sabin, Ronei Jesus Poppi, Fabio Augusto. Multivariate curve resolution combined with gas chromatography to enhance analytical separation in complex samples: A review. Analytica Chimica Acta 2012, 731 , 11-23. https://doi.org/10.1016/j.aca.2012.04.003
  300. Mireia Farrés, Marta Villagrasa, Ethel Eljarrat, Damià Barceló, Romà Tauler. Chemometric evaluation of different experimental conditions on wheat (Triticum aestivum L.) development using liquid chromatography mass spectrometry (LC–MS) profiles of benzoxazinone derivatives. Analytica Chimica Acta 2012, 731 , 24-31. https://doi.org/10.1016/j.aca.2012.04.017
  301. Yongnian Ni, Yao Gu, Serge Kokot. Interpreting Analytical Chemistry Data: Recent Advances in Curve Resolution with the Aid of Chemometrics. Analytical Letters 2012, 45 (8) , 933-948. https://doi.org/10.1080/00032719.2012.655657
  302. Jos J.A.M. Weusten, Eduard P.P.A. Derks, John H.M. Mommers, Sjoerd van der Wal. Alignment and clustering strategies for GC×GC–MS features using a cylindrical mapping. Analytica Chimica Acta 2012, 726 , 9-21. https://doi.org/10.1016/j.aca.2012.03.009
  303. Robert C. Allen, Sarah C. Rutan. Semi-automated alignment and quantification of peaks using parallel factor analysis for comprehensive two-dimensional liquid chromatography–diode array detector data sets. Analytica Chimica Acta 2012, 723 , 7-17. https://doi.org/10.1016/j.aca.2012.02.019
  304. Zhi-Min Zhang, Yi-Zeng Liang. Comments on the Baseline Removal Method Based on Quantile Regression and Comparison of Several Methods. Chromatographia 2012, 75 (5-6) , 313-314. https://doi.org/10.1007/s10337-012-2192-x
  305. Hector C. Goicoechea, Korina Calimag-Williams, Andres D. Campiglia. Multi-way partial least-squares and residual bi-linearization for the direct determination of monohydroxy-polycyclic aromatic hydrocarbons on octadecyl membranes via room-temperature fluorescence excitation emission matrices. Analytica Chimica Acta 2012, 717 , 100-109. https://doi.org/10.1016/j.aca.2011.12.031
  306. Piotr Zerzucha, Dominika Boguszewska, Barbara Zagdańska, Beata Walczak. Non-parametric multivariate analysis of variance in the proteomic response of potato to drought stress. Analytica Chimica Acta 2012, 719 , 1-7. https://doi.org/10.1016/j.aca.2011.12.044
  307. Julian King, Alexander Kupferthaler, Birgit Frauscher, Heinz Hackner, Karl Unterkofler, Gerald Teschl, Hartmann Hinterhuber, Anton Amann, Birgit Högl. Measurement of endogenous acetone and isoprene in exhaled breath during sleep. Physiological Measurement 2012, 33 (3) , 413-428. https://doi.org/10.1088/0967-3334/33/3/413
  308. Zhi-Min Zhang, Yi-Zeng Liang, Hong-Mei Lu, Bin-Bin Tan, Xiao-Na Xu, Miguel Ferro. Multiscale peak alignment for chromatographic datasets. Journal of Chromatography A 2012, 1223 , 93-106. https://doi.org/10.1016/j.chroma.2011.12.047
  309. Jeremy S. Nadeau, Ryan B. Wilson, Jamin C. Hoggard, Bob W. Wright, Robert E. Synovec. Study of the interdependency of the data sampling ratio with retention time alignment and principal component analysis for gas chromatography. Journal of Chromatography A 2011, 1218 (50) , 9091-9101. https://doi.org/10.1016/j.chroma.2011.10.031
  310. Lionel Blanchet, Agnieszka Smolinska, Amos Attali, Marcel P Stoop, Kirsten AM Ampt, Hans van Aken, Ernst Suidgeest, Tinka Tuinstra, Sybren S Wijmenga, Theo Luider, Lutgarde MC Buydens. Fusion of metabolomics and proteomics data for biomarkers discovery: case study on the experimental autoimmune encephalomyelitis. BMC Bioinformatics 2011, 12 (1) https://doi.org/10.1186/1471-2105-12-254
  311. Sung-June Baek, Aaron Park, Aiguo Shen, Jimming Hu. A background elimination method based on linear programming for Raman spectra. Journal of Raman Spectroscopy 2011, 42 (11) , 1987-1993. https://doi.org/10.1002/jrs.2957
  312. Kristian Hovde Liland, Elling-Olav Rukke, Elisabeth Fjærvoll Olsen, Tomas Isaksson. Customized baseline correction. Chemometrics and Intelligent Laboratory Systems 2011, 109 (1) , 51-56. https://doi.org/10.1016/j.chemolab.2011.07.005
  313. Shahriar Shariat, Vladimir Pavlovic. Isotonic CCA for sequence alignment and activity recognition. 2011,,, 2572-2578. https://doi.org/10.1109/ICCV.2011.6126545
  314. S. Piqueras, L. Duponchel, R. Tauler, A. de Juan. Resolution and segmentation of hyperspectral biomedical images by Multivariate Curve Resolution-Alternating Least Squares. Analytica Chimica Acta 2011, 705 (1-2) , 182-192. https://doi.org/10.1016/j.aca.2011.05.020
  315. Johan de Rooi, Paul Eilers. Deconvolution of pulse trains with the L0 penalty. Analytica Chimica Acta 2011, 705 (1-2) , 218-226. https://doi.org/10.1016/j.aca.2011.05.030
  316. Korina Calimag-Williams, Hector C. Goicoechea, Andres D. Campiglia. Room-temperature fluorescence spectroscopy of monohydroxy metabolites of polycyclic aromatic hydrocarbons on octadecyl extraction membranes. Talanta 2011, 85 (4) , 1805-1811. https://doi.org/10.1016/j.talanta.2011.07.009
  317. Mehdi Jalali-Heravi, Hadi Parastar. Recent trends in application of multivariate curve resolution approaches for improving gas chromatography–mass spectrometry analysis of essential oils. Talanta 2011, 85 (2) , 835-849. https://doi.org/10.1016/j.talanta.2011.05.045
  318. Wei ZHANG, Ji-Yang ZHANG, Hui LIU, Han-Chang SUN, Chang-Ming XU, Hai-Bin MA, Yun-Ping ZHU, Hong-Wei XIE. Development of Algorithms for Mass Spectrometry-based Label-free Quantitative Proteomics*. PROGRESS IN BIOCHEMISTRY AND BIOPHYSICS 2011, 38 (6) , 506-518. https://doi.org/10.3724/SP.J.1206.2010.00560
  319. Maryam Vosough, Amir Salemi. Exploiting second-order advantage using PARAFAC2 for fast HPLC-DAD quantification of mixture of aflatoxins in pistachio nuts. Food Chemistry 2011, 127 (2) , 827-833. https://doi.org/10.1016/j.foodchem.2011.01.017
  320. Hongmei Lu, Dandan Gan, Zhimin Zhang, Yizeng Liang. Sample classification of GC-ToF-MS metabolomics data without the requirement for chromatographic deconvolution. Metabolomics 2011, 7 (2) , 191-205. https://doi.org/10.1007/s11306-010-0247-2
  321. C. Barbas, Edgar P. Moraes, A. Villaseñor. Capillary electrophoresis as a metabolomics tool for non-targeted fingerprinting of biological samples. Journal of Pharmaceutical and Biomedical Analysis 2011, 55 (4) , 823-831. https://doi.org/10.1016/j.jpba.2011.02.001
  322. Kristian Hovde Liland. Multivariate methods in metabolomics – from pre-processing to dimension reduction and statistical analysis. TrAC Trends in Analytical Chemistry 2011, 30 (6) , 827-841. https://doi.org/10.1016/j.trac.2011.02.007
  323. Olav M. Kvalheim, Hoi-yan Chan, Iris F.F. Benzie, Yim-tong Szeto, Alexander Hing-chung Tzang, Daniel Kam-wah Mok, Foo-tim Chau. Chromatographic profiling and multivariate analysis for screening and quantifying the contributions from individual components to the bioactive signature in natural products. Chemometrics and Intelligent Laboratory Systems 2011, 107 (1) , 98-105. https://doi.org/10.1016/j.chemolab.2011.02.002
  324. Isthiaq Ahmad, Frank Suits, Berend Hoekman, Morris A. Swertz, Heorhiy Byelas, Martijn Dijkstra, Rob Hooft, Dmitry Katsubo, Bas van Breukelen, Rainer Bischoff, Peter Horvatovich. A high-throughput processing service for retention time alignment of complex proteomics and metabolomics LC-MS data. Bioinformatics 2011, 27 (8) , 1176-1178. https://doi.org/10.1093/bioinformatics/btr094
  325. Jiangtao Peng, Silong Peng, Qiong Xie, Jiping Wei. Baseline correction combined partial least squares algorithm and its application in on-line Fourier transform infrared quantitative analysis. Analytica Chimica Acta 2011, 690 (2) , 162-168. https://doi.org/10.1016/j.aca.2011.02.001
  326. Christophe Tistaert, Bieke Dejaegher, Yvan Vander Heyden. Chromatographic separation techniques and data handling methods for herbal fingerprints: A review. Analytica Chimica Acta 2011, 690 (2) , 148-161. https://doi.org/10.1016/j.aca.2011.02.023
  327. H.C. Goicoechea, M.J. Culzoni, M.D. Gil García, M. Martínez Galera. Chemometric strategies for enhancing the chromatographic methodologies with second-order data analysis of compounds when peaks are overlapped. Talanta 2011, 83 (4) , 1098-1107. https://doi.org/10.1016/j.talanta.2010.07.057
  328. Zhi-Min Zhang, Shan Chen, Yi-Zeng Liang. Peak alignment using wavelet pattern matching and differential evolution. Talanta 2011, 83 (4) , 1108-1117. https://doi.org/10.1016/j.talanta.2010.08.008
  329. Christin Christin, Rainer Bischoff, Péter Horvatovich. Data processing pipelines for comprehensive profiling of proteomics samples by label-free LC–MS for biomarker discovery. Talanta 2011, 83 (4) , 1209-1224. https://doi.org/10.1016/j.talanta.2010.10.029
  330. Bhaskaran David Prakash, Yap Chun Wei. A fully automated iterative moving averaging (AIMA) technique for baseline correction. The Analyst 2011, 136 (15) , 3130. https://doi.org/10.1039/c0an00778a
  331. Jian Cui, Xuepo Ma, Long Chen, Jianqiu Zhang. SCFIA: a statistical corresponding feature identification algorithm for LC/MS. BMC Bioinformatics 2011, 12 (1) , 439. https://doi.org/10.1186/1471-2105-12-439
  332. Q. Peter He, Jin Wang, James A. Mobley, Joshua Richman, William E. Grizzle. Self-Calibrated Warping for Mass Spectra Alignment. Cancer Informatics 2011, 10 , CIN.S6358. https://doi.org/10.4137/CIN.S6358
  333. Jiangtao Peng, Silong Peng, An Jiang, Jiping Wei, Changwen Li, Jie Tan. Asymmetric least squares for multiple spectra baseline correction. Analytica Chimica Acta 2010, 683 (1) , 63-68. https://doi.org/10.1016/j.aca.2010.08.033
  334. Guro F. Giskeødegård, Tom G. Bloemberg, Geert Postma, Beathe Sitter, May-Britt Tessem, Ingrid S. Gribbestad, Tone F. Bathen, Lutgarde M.C. Buydens. Alignment of high resolution magic angle spinning magnetic resonance spectra using warping methods. Analytica Chimica Acta 2010, 683 (1) , 1-11. https://doi.org/10.1016/j.aca.2010.09.026
  335. Andrew W. Dowsey, Jane A. English, Frederique Lisacek, Jeffrey S. Morris, Guang-Zhong Yang, Michael J. Dunn. Image analysis tools and emerging algorithms for expression proteomics. PROTEOMICS 2010, 10 (23) , 4226-4257. https://doi.org/10.1002/pmic.200900635
  336. Renger H. Jellema, Shaji Krishnan, Margriet M.W.B. Hendriks, Bas Muilwijk, Jack T.W.E. Vogels. Deconvolution using signal segmentation. Chemometrics and Intelligent Laboratory Systems 2010, 104 (1) , 132-139. https://doi.org/10.1016/j.chemolab.2010.07.007
  337. M. Daszykowski, Y. Vander Heyden, C. Boucon, B. Walczak. Automated alignment of one-dimensional chromatographic fingerprints. Journal of Chromatography A 2010, 1217 (40) , 6127-6133. https://doi.org/10.1016/j.chroma.2010.08.008
  338. Kristoffer Laursen, Søren Søndergaard Frederiksen, Casper Leuenhagen, Rasmus Bro. Chemometric quality control of chromatographic purity. Journal of Chromatography A 2010, 1217 (42) , 6503-6510. https://doi.org/10.1016/j.chroma.2010.08.040
  339. Kristian Hovde Liland, Trygve Almøy, Bjørn-Helge Mevik. Optimal Choice of Baseline Correction for Multivariate Calibration of Spectra. Applied Spectroscopy 2010, 64 (9) , 1007-1016. https://doi.org/10.1366/000370210792434350
  340. Ralf J. O. Torgrip, Erik Alm, K. Magnus Åberg. Warping and alignment technologies for inter-sample feature correspondence in 1D H-NMR, chromatography-, and capillary electrophoresis-mass spectrometry data. Bioanalytical Reviews 2010, 1 (2-4) , 105-116. https://doi.org/10.1007/s12566-010-0008-8
  341. Roel Jansen, Jan Willem Hofstee, Harro Bouwmeester, Eldert van Henten. Automated Signal Processing Applied to Volatile-Based Inspection of Greenhouse Crops. Sensors 2010, 10 (8) , 7122-7133. https://doi.org/10.3390/s100807122
  342. Yun Xu, William Cheung, Catherine L. Winder, Royston Goodacre. VOC-based metabolic profiling for food spoilage detection with the application to detecting Salmonella typhimurium-contaminated pork. Analytical and Bioanalytical Chemistry 2010, 397 (6) , 2439-2449. https://doi.org/10.1007/s00216-010-3771-z
  343. Chen SHAO, Youhe GAO. Application of peptide retention time in proteome research. Chinese Journal of Chromatography 2010, 28 (2) , 128-134. https://doi.org/10.3724/SP.J.1123.2012.00128
  344. Yizeng Liang, Peishan Xie, Footim Chau. Chromatographic fingerprinting and related chemometric techniques for quality control of traditional Chinese medicines. Journal of Separation Science 2010, 33 (3) , 410-421. https://doi.org/10.1002/jssc.200900653
  345. Gorka Lasso, Rune Matthiesen. Computational Methods for Analysis of Two-Dimensional Gels. 2010,,, 231-262. https://doi.org/10.1007/978-1-60327-194-3_12
  346. Maria Basanta, Roger M. Jarvis, Yun Xu, Gavin Blackburn, Ruth Tal-Singer, Ashley Woodcock, Dave Singh, Royston Goodacre, C. L. Paul Thomas, Stephen J. Fowler. Non-invasive metabolomic analysis of breath using differential mobility spectrometry in patients with chronic obstructive pulmonary disease and healthy smokers. The Analyst 2010, 135 (2) , 315. https://doi.org/10.1039/b916374c
  347. Zhi-Min Zhang, Shan Chen, Yi-Zeng Liang. Baseline correction using adaptive iteratively reweighted penalized least squares. The Analyst 2010, 135 (5) , 1138. https://doi.org/10.1039/b922045c
  348. P. J. Watkins, D. Clifford, G. Rose, D. Allen, R. D. Warner, F. R. Dunshea, D. W. Pethick. Sheep category can be classified using machine learning techniques applied to fatty acid profiles derivatised as trimethylsilyl esters. Animal Production Science 2010, 50 (8) , 782. https://doi.org/10.1071/AN10034
  349. X. Kong, C. Reilly. A Bayesian approach to the alignment of mass spectra. Bioinformatics 2009, 25 (24) , 3213-3220. https://doi.org/10.1093/bioinformatics/btp582
  350. M. Daszykowski, M. Sajewicz, J. Rzepa, M. Hajnos, D. Staszek, Ł. Wojtal, T. Kowalska, M. Waksmundzka-Hajnos, B. Walczak. Comparative analysis of the chromatographic fingerprints of twenty different sage ( Salvia L.) species. Acta Chromatographica 2009, 21 (4) , 513-530. https://doi.org/10.1556/AChrom.21.2009.4.1
  351. Alexandre Ataide da Silva, Eduardo Sanches Pereira do Nascimento, Daniel Rodrigues Cardoso, Douglas Wagner Franco. Coumarins and phenolic fingerprints of oak and Brazilian woods extracted by sugarcane spirit. Journal of Separation Science 2009, 32 (21) , 3681-3691. https://doi.org/10.1002/jssc.200900306
  352. K. Magnus Åberg, Erik Alm, Ralf J. O. Torgrip. The correspondence problem for metabonomics datasets. Analytical and Bioanalytical Chemistry 2009, 394 (1) , 151-162. https://doi.org/10.1007/s00216-009-2628-9
  353. Joachim D. Uys, Angus C. Grey, Armina Wiggins, John H. Schwacke, Kevin L. Schey, Peter W. Kalivas. Matrix-assisted laser desorption/ionization tissue profiling of secretoneurin in the nucleus accumbens shell from cocaine-sensitized rats. Journal of Mass Spectrometry 2009, 88 , n/a-n/a. https://doi.org/10.1002/jms.1697
  354. M. Zeaiter, D. Rutledge. Preprocessing Methods. 2009,,, 121-231. https://doi.org/10.1016/B978-044452701-1.00074-0
  355. R.H. Jellema. Variable Shift and Alignment. 2009,,, 85-108. https://doi.org/10.1016/B978-044452701-1.00104-6
  356. Luciana Vera-Candioti, María J. Culzoni, Alejandro C. Olivieri, Héctor C. Goicoechea. Chemometric resolution of fully overlapped CE peaks: Quantitation of carbamazepine in human serum in the presence of several interferences. ELECTROPHORESIS 2008, 29 (22) , 4527-4537. https://doi.org/10.1002/elps.200800400
  357. Minho Chae, Robert J Shmookler Reis, John J Thaden. An iterative block-shifting approach to retention time alignment that preserves the shape and area of gas chromatography-mass spectrometry peaks. BMC Bioinformatics 2008, 9 (S9) https://doi.org/10.1186/1471-2105-9-S9-S15
  358. Adam P. Schellinger, Dwight R. Stoll, Peter W. Carr. High-speed gradient elution reversed-phase liquid chromatography of bases in buffered eluents. Journal of Chromatography A 2008, 1192 (1) , 41-53. https://doi.org/10.1016/j.chroma.2008.01.062
  359. M. Dumarey, A.M. van Nederkassel, E. Deconinck, Y. Vander Heyden. Exploration of linear multivariate calibration techniques to predict the total antioxidant capacity of green tea from chromatographic fingerprints. Journal of Chromatography A 2008, 1192 (1) , 81-88. https://doi.org/10.1016/j.chroma.2008.03.052
  360. Karisa M. Pierce, Jamin C. Hoggard, Rachel E. Mohler, Robert E. Synovec. Recent advancements in comprehensive two-dimensional separations with chemometrics. Journal of Chromatography A 2008, 1184 (1-2) , 341-352. https://doi.org/10.1016/j.chroma.2007.07.059
  361. Liangfeng Guo, Peter Sprenger, Marc Garland. A combination of spectral re-alignment and BTEM for the estimation of pure component NMR spectra from multi-component non-reactive and reactive systems. Analytica Chimica Acta 2008, 608 (1) , 48-55. https://doi.org/10.1016/j.aca.2007.12.005
  362. M.M. De Zan, M.D. Gil García, M.J. Culzoni, R.G. Siano, H.C. Goicoechea, M. Martínez Galera. Solving matrix-effects exploiting the second order advantage in the resolution and determination of eight tetracycline antibiotics in effluent wastewater by modelling liquid chromatography data with multivariate curve resolution-alternating least squares and unfolded-partial least squares followed by residual bilinearization algorithms. Journal of Chromatography A 2008, 1179 (2) , 106-114. https://doi.org/10.1016/j.chroma.2007.11.091
  363. Mathias Vandenbogaert, Sébastien Li-Thiao-Té, Hans-Michael Kaltenbach, Runxuan Zhang, Tero Aittokallio, Benno Schwikowski. Alignment of LC-MS images, with applications to biomarker discovery and protein identification. PROTEOMICS 2008, 8 (4) , 650-672. https://doi.org/10.1002/pmic.200700791
  364. Thomas Skov, Rasmus Bro. Solving fundamental problems in chromatographic analysis. Analytical and Bioanalytical Chemistry 2008, 390 (1) , 281-285. https://doi.org/10.1007/s00216-007-1618-z
  365. Junfeng Liu, Weichuan Yu, Baolin Wu, Hongyu Zhao. Bayesian Mass Spectra Peak Alignment from Mass Charge Ratios. Cancer Informatics 2008, 6 , 117693510800600. https://doi.org/10.1177/117693510800600006
  366. M. Daszykowski, B. Walczak. Target selection for alignment of chromatographic signals obtained using monochannel detectors. Journal of Chromatography A 2007, 1176 (1-2) , 1-11. https://doi.org/10.1016/j.chroma.2007.10.099
  367. M. Daszykowski, Y. Vander Heyden, B. Walczak. Robust partial least squares model for prediction of green tea antioxidant capacity from chromatograms. Journal of Chromatography A 2007, 1176 (1-2) , 12-18. https://doi.org/10.1016/j.chroma.2007.10.100
  368. M. Martínez Galera, M.D. Gil García, H.C. Goicoechea. The application to wastewaters of chemometric approaches to handling problems of highly complex matrices. TrAC Trends in Analytical Chemistry 2007, 26 (11) , 1032-1042. https://doi.org/10.1016/j.trac.2007.09.005
  369. Dwight R. Stoll, Xiaoping Li, Xiaoli Wang, Peter W. Carr, Sarah E.G. Porter, Sarah C. Rutan. Fast, comprehensive two-dimensional liquid chromatography. Journal of Chromatography A 2007, 1168 (1-2) , 3-43. https://doi.org/10.1016/j.chroma.2007.08.054
  370. Jan H. Christensen, Giorgio Tomasi. Practical aspects of chemometrics for oil spill fingerprinting. Journal of Chromatography A 2007, 1169 (1-2) , 1-22. https://doi.org/10.1016/j.chroma.2007.08.077
  371. Ewa Szymańska, Michał Jan Markuszewski, Xavier Capron, Anne-Marie van Nederkassel, Yvan Vander Heyden, Marcin Markuszewski, Kazimierz Krajka, Roman Kaliszan. Evaluation of different warping methods for the analysis of CE profiles of urinary nucleosides. ELECTROPHORESIS 2007, 28 (16) , 2861-2873. https://doi.org/10.1002/elps.200600417
  372. Weifeng Yao, Xiaoying Yin, Yuzhu Hu. A new algorithm of piecewise automated beam search for peak alignment of chromatographic fingerprints. Journal of Chromatography A 2007, 1160 (1-2) , 254-262. https://doi.org/10.1016/j.chroma.2007.05.061
  373. M. Daszykowski, I. Stanimirova, A. Bodzon-Kulakowska, J. Silberring, G. Lubec, B. Walczak. Start-to-end processing of two-dimensional gel electrophoretic images. Journal of Chromatography A 2007, 1158 (1-2) , 306-317. https://doi.org/10.1016/j.chroma.2007.02.009
  374. Mikko Katajamaa, Matej Orešič. Data processing for mass spectrometry-based metabolomics. Journal of Chromatography A 2007, 1158 (1-2) , 318-328. https://doi.org/10.1016/j.chroma.2007.04.021
  375. Ana C. Soria, Barry Wright, David M. Goodall, Julie Wilson. Data processing in metabolic fingerprinting by CE-UV: Application to urine samples from autistic children. ELECTROPHORESIS 2007, 28 (6) , 950-964. https://doi.org/10.1002/elps.200600381
  376. Michael C. Jewett, Michael A. E. Hansen, Jens Nielsen. Data acquisition, analysis, and mining: Integrative tools for discerning metabolic function in Saccharomyces cerevisiae. 2007,,, 159-187. https://doi.org/10.1007/4735_2007_0222
  377. Jan H. Christensen, Giorgio Tomasi. A multivariate approach to oil hydrocarbon fingerprinting and spill source identification. 2007,,, 293-XII. https://doi.org/10.1016/B978-012369523-9.50013-6
  378. E. Szymańska, M.J. Markuszewski, X. Capron, A.-M. van Nederkassel, Y. Vander Heyden, M. Markuszewski, K. Krajka, R. Kaliszan. Increasing conclusiveness of metabonomic studies by cheminformatic preprocessing of capillary electrophoretic data on urinary nucleoside profiles. Journal of Pharmaceutical and Biomedical Analysis 2007, 43 (2) , 413-420. https://doi.org/10.1016/j.jpba.2006.08.015
  379. Rolf Danielsson, Daniel Bäckström, Sara Ullsten. Rapid multivariate analysis of LC/GC/CE data (single or multiple channel detection) without prior peak alignment. Chemometrics and Intelligent Laboratory Systems 2006, 84 (1-2) , 33-39. https://doi.org/10.1016/j.chemolab.2006.04.009
  380. Melissa D. Krebs, Joung-Mo Kang, Sarah J. Cohen, Jeffrey B. Lozow, Robert D. Tingley, Cristina E. Davis. Two-dimensional alignment of differential mobility spectrometer data. Sensors and Actuators B: Chemical 2006, 119 (2) , 475-482. https://doi.org/10.1016/j.snb.2005.12.058
  381. Michał Daszykowski, Beata Walczak. Use and abuse of chemometrics in chromatography. TrAC Trends in Analytical Chemistry 2006, 25 (11) , 1081-1096. https://doi.org/10.1016/j.trac.2006.09.001
  382. Cheng-Jian Xu, Yi-Zeng Liang, Foo-Tim Chau, Yvan Vander Heyden. Pretreatments of chromatographic fingerprints for quality control of herbal medicines. Journal of Chromatography A 2006, 1134 (1-2) , 253-259. https://doi.org/10.1016/j.chroma.2006.08.060
  383. Bart J.A. Mertens, M.E. De Noo, R.A.E.M. Tollenaar, A.M. Deelder. Mass Spectrometry Proteomic Diagnosis: Enacting the Double Cross-Validatory Paradigm. Journal of Computational Biology 2006, 13 (9) , 1591-1605. https://doi.org/10.1089/cmb.2006.13.1591
  384. Henk-Jan Ramaker, Eric N. M. van Sprang, Johan A. Westerhuis, Stephen P. Gurden, Age K. Smilde, Frank H. van der Meulen. Performance assessment and improvement of control charts for statistical batch process monitoring. Statistica Neerlandica 2006, 60 (3) , 339-360. https://doi.org/10.1111/j.1467-9574.2006.00337.x
  385. A.M. van Nederkassel, C.J. Xu, P. Lancelin, M. Sarraf, D.A. MacKenzie, N.J. Walton, F. Bensaid, M. Lees, G.J. Martin, J.R. Desmurs, D.L. Massart, J. Smeyers-Verbeke, Y. Vander Heyden. Chemometric treatment of vanillin fingerprint chromatograms. Journal of Chromatography A 2006, 1120 (1-2) , 291-298. https://doi.org/10.1016/j.chroma.2005.11.134
  386. Weichuan Yu, Xiaoye Li, Junfeng Liu, Baolin Wu, K.R. Williams, Hongyu Zhao. Multiple Peak Alignment in Sequential Data Analysis: A Scale-Space-Based Approach. IEEE/ACM Transactions on Computational Biology and Bioinformatics 2006, 3 (3) , 208-219. https://doi.org/10.1109/TCBB.2006.41
  387. A.M. van Nederkassel, M. Daszykowski, P.H.C. Eilers, Y. Vander Heyden. A comparison of three algorithms for chromatograms alignment. Journal of Chromatography A 2006, 1118 (2) , 199-210. https://doi.org/10.1016/j.chroma.2006.03.114
  388. Melanie Hilario, Alexandros Kalousis, Christian Pellegrini, Markus Müller. Processing and classification of protein mass spectra. Mass Spectrometry Reviews 2006, 25 (3) , 409-449. https://doi.org/10.1002/mas.20072
  389. Melissa D. Krebs, Robert D. Tingley, Julie E. Zeskind, Maria E. Holmboe, Joung-Mo Kang, Cristina E. Davis. Alignment of gas chromatography–mass spectrometry data by landmark selection from complex chemical mixtures. Chemometrics and Intelligent Laboratory Systems 2006, 81 (1) , 74-81. https://doi.org/10.1016/j.chemolab.2005.10.001
  390. Weichuan Yu, Baolin Wu, Tao Huang, Xiaoye Li, Kenneth Williams, Hongyu Zhao. Statistical Methods in Proteomics. 2006,,, 623-638. https://doi.org/10.1007/978-1-84628-288-1_34
  391. A.M. van Nederkassel, M. Daszykowski, D.L. Massart, Y. Vander Heyden. Prediction of total green tea antioxidant capacity from chromatograms by multivariate modeling. Journal of Chromatography A 2005, 1096 (1-2) , 177-186. https://doi.org/10.1016/j.chroma.2005.03.102
  392. Karisa M. Pierce, Janiece L. Hope, Kevin J. Johnson, Bob W. Wright, Robert E. Synovec. Classification of gasoline data obtained by gas chromatography using a piecewise alignment algorithm combined with feature selection and principal component analysis. Journal of Chromatography A 2005, 1096 (1-2) , 101-110. https://doi.org/10.1016/j.chroma.2005.04.078
  393. P.V. van Zomeren, H.J. Metting, P.M.J. Coenegracht, G.J. de Jong. Simultaneous resolution of overlapping peaks in high-performance liquid chromatography and micellar electrokinetic chromatography with diode array detection using augmented iterative target transformation factor analysis. Journal of Chromatography A 2005, 1096 (1-2) , 165-176. https://doi.org/10.1016/j.chroma.2005.08.047
  394. A.M. van Nederkassel, V. Vijverman, D.L. Massart, Y. Vander Heyden. Development of a Ginkgo biloba fingerprint chromatogram with UV and evaporative light scattering detection and optimization of the evaporative light scattering detector operating conditions. Journal of Chromatography A 2005, 1085 (2) , 230-239. https://doi.org/10.1016/j.chroma.2005.05.110
  395. Margriet M.W.B. Hendriks, Leyre Cruz-Juarez, Dries De Bont, Robert. D. Hall. Preprocessing and exploratory analysis of chromatographic profiles of plant extracts. Analytica Chimica Acta 2005, 545 (1) , 53-64. https://doi.org/10.1016/j.aca.2005.04.026
  396. Beata Walczak, Wen Wu. Fuzzy warping of chromatograms. Chemometrics and Intelligent Laboratory Systems 2005, 77 (1-2) , 173-180. https://doi.org/10.1016/j.chemolab.2004.07.012
  397. J. S. Morris, K. R. Coombes, J. Koomen, K. A. Baggerly, R. Kobayashi. Feature extraction and quantification for mass spectrometry in biomedical applications using the mean spectrum. Bioinformatics 2005, 21 (9) , 1764-1775. https://doi.org/10.1093/bioinformatics/bti254
  398. Vincent Mazet, Cédric Carteret, David Brie, Jérôme Idier, Bernard Humbert. Background removal from spectra by designing and minimising a non-quadratic cost function. Chemometrics and Intelligent Laboratory Systems 2005, 76 (2) , 121-133. https://doi.org/10.1016/j.chemolab.2004.10.003
  399. Jan H. Christensen, John Mortensen, Asger B. Hansen, Ole Andersen. Chromatographic preprocessing of GC–MS data for analysis of complex chemical mixtures. Journal of Chromatography A 2005, 1062 (1) , 113-123. https://doi.org/10.1016/j.chroma.2004.11.037
  400. Simon M Lin, Richard P Haney, Michael J Campa, Michael C Fitzgerald, Edward F Patz. Characterising phase variations in MALDI-TOF data and correcting them by peak alignment. Cancer Informatics 2005, 1 , 117693510500100. https://doi.org/10.1177/117693510500100107
  401. Jagath C Rajapakse, Kai-Bo Duan, Wee Kiang Yeo. Proteomic Cancer Classification with Mass Spectrometry Data. American Journal of PharmacoGenomics 2005, 5 (5) , 281-292. https://doi.org/10.2165/00129785-200505050-00001
  402. Milos Hauskrecht, Richard Pelikan, David E Malehorn, William L Bigbee, Michael T Lotze, Herbert J Zeh, David C Whitcomb, James Lyons-Weiler. Feature Selection for Classification of SELDI-TOF-MS Proteomic Profiles. Applied Bioinformatics 2005, 4 (4) , 227-246. https://doi.org/10.2165/00822942-200504040-00003
  403. Hans F.M. Boelens, Reyer J. Dijkstra, Paul H.C. Eilers, Fiona Fitzpatrick, Johan A. Westerhuis. New background correction method for liquid chromatography with diode array detection, infrared spectroscopic detection and Raman spectroscopic detection. Journal of Chromatography A 2004, 1057 (1-2) , 21-30. https://doi.org/10.1016/j.chroma.2004.09.035
  404. Weichuan Yu, Xiaoye Li, Hongyu Zhao. Aligning Peaks Across Multiple Mass Spectrometry Data Sets Using A Scale-Space Based Approach. ,,, 126-127. https://doi.org/10.1109/CSBW.2005.19
  405. Zhendi Wang, Jan H. Christensen. Crude Oil and Refined Product Fingerprinting: Applications. 1964,,, 409-464. https://doi.org/10.1016/B978-012507751-4/50039-2

Pair your accounts.

Export articles to Mendeley

Get article recommendations from ACS based on references in your Mendeley library.

Pair your accounts.

Export articles to Mendeley

Get article recommendations from ACS based on references in your Mendeley library.

You’ve supercharged your research process with ACS and Mendeley!

STEP 1:
Click to create an ACS ID

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

OOPS

You have to login with your ACS ID befor you can login with your Mendeley account.

MENDELEY PAIRING EXPIRED
Your Mendeley pairing has expired. Please reconnect

This website uses cookies to improve your user experience. By continuing to use the site, you are accepting our use of cookies. Read the ACS privacy policy.

CONTINUE