ACS Publications. Most Trusted. Most Cited. Most Read
Smoothing and Differentiation of Data by Simplified Least Squares Procedures.
My Activity
    Article

    Smoothing and Differentiation of Data by Simplified Least Squares Procedures.
    Click to copy article linkArticle link copied!

    ACS Legacy Archive
    Other Access Options

    Analytical Chemistry

    Cite this: Anal. Chem. 1964, 36, 8, 1627–1639
    Click to copy citationCitation copied!
    https://doi.org/10.1021/ac60214a047
    Published July 1, 1964

    Note: In lieu of an abstract, this is the article's first page.

    Free first page

    Read this article

    To access this article, please review the available access options below.

    Get instant access

    Purchase Access

    Read this article for 48 hours. Check out below using your ACS ID or as a guest.

    Recommended

    Access through Your Institution

    You may have access to this article through your institution.

    Your institution does not have access to this content. Add or change your institution or let them know you’d like them to include access.

    Cited By

    Click to copy section linkSection link copied!
    Citation Statements
    Explore this article's citation statements on scite.ai

    This article is cited by 15656 publications.

    1. Tháfanys S. Travezani, Márcia H. C. Nascimento, Tagana R. da Cunha, Roger L. dos Santos, Francis L. Martin, Valerio G. Barauna. Infrared Spectroscopy Coupled with Machine Learning Algorithms to Investigate Vascular Dysfunction in Ovariectomy: An Animal Model Study. ACS Omega 2025, 10 (4) , 3701-3708. https://doi.org/10.1021/acsomega.4c08831
    2. Fabio Giampaolo, Roberta Cipullo, Salvatore Cuomo, Francesco Piccialli, Vincenzo Busico. Automated Ultra-Fast 13C NMR Analysis of Polyolefin Materials. Analytical Chemistry 2025, 97 (4) , 2503-2510. https://doi.org/10.1021/acs.analchem.4c06290
    3. Hadi Parastar, Philipp Weller. How Machine Learning and Gas Chromatography-Ion Mobility Spectrometry Form an Optimal Team for Benchtop Volatilomics. Analytical Chemistry 2025, 97 (3) , 1468-1481. https://doi.org/10.1021/acs.analchem.4c03496
    4. Robert Franz Schmidt, Jana Lutzki, Robert Dalgliesh, Sylvain Prévost, Michael Gradzielski. pH-Responsive Rheology and Structure of Poly(ethylene oxide)–Poly(methacrylic acid) Interpolymer Complexes. Macromolecules 2025, 58 (1) , 321-333. https://doi.org/10.1021/acs.macromol.4c02726
    5. Jian He, Shihan Qi, Hui Wang, Jianmin Ma, Nongnuch Artrith. Highly Antioxidative Lithium Salt Enables High-Voltage Ether Electrolyte for Lithium Metal Battery. ACS Applied Energy Materials 2025, 8 (1) , 343-354. https://doi.org/10.1021/acsaem.4c02463
    6. Bertrand Roussillo--David de Beaufort, Frederic Fouda-Onana, Jean-Baptiste Ducros, Thomas David, Mario Scheel, Guillaume Serre, Joël Pauchet, Marc Prat. Characterization of Electrospun and Commercial Gas Diffusion Layers for PEMFC Using High-Resolution 3D Imaging and Direct Simulations. ACS Applied Energy Materials 2025, 8 (1) , 151-169. https://doi.org/10.1021/acsaem.4c02188
    7. Elloise Coyle, Mickaël Leclercq, Clarisse Gotti, Florence Roux-Dalvai, Arnaud Droit. ProPickML: Advancing Clinical Diagnostics with Automated Peak Picking in Label-Free Targeted Proteomics. Journal of Proteome Research 2025, 24 (1) , 244-255. https://doi.org/10.1021/acs.jproteome.4c00689
    8. Mei Jia, Yong-Bin Zhuang, Feng Wang, Chao Zhang, Jun Cheng. Water-Mediated Proton Hopping Mechanisms at the SnO2(110)/H2O Interface from Ab Initio Deep Potential Molecular Dynamics. Precision Chemistry 2024, 2 (12) , 644-654. https://doi.org/10.1021/prechem.4c00056
    9. Brian C. Ferrari, Marc van Hemert, Jörg Meyer, Thanja Lamberts. Vibrational Energy Relaxation in Solid Carbon Monoxide. The Journal of Physical Chemistry C 2024, 128 (49) , 21060-21072. https://doi.org/10.1021/acs.jpcc.4c05232
    10. Gyoung S. Na. Deep Learning for Generating Phase-Conditioned Infrared Spectra. Analytical Chemistry 2024, 96 (49) , 19659-19669. https://doi.org/10.1021/acs.analchem.4c04786
    11. Liping Xu, Fei Ma, Jianmin Zhou, Changwen Du. Attenuated Total Reflectance Crystal of Silicon for Rapid Nitrate Sensing Combining Mid-Infrared Spectroscopy. ACS Omega 2024, 9 (48) , 47613-47620. https://doi.org/10.1021/acsomega.4c06701
    12. Dong Xu, Tingting Bai, Lin Yang, Yuyu Zhou, Bin Chen, Haifeng Xu, Yongze Song, Yuan Yuan, Yuanzheng Cui, Lin Meng, Ziqian Xia, Min Chen, Zhenci Xu, Peng Zhao, Guihua Dong, Lei Zhang, Jiacheng Zhao, Wanben Wu, Wei Wang, Liu Zhao, Jie Cheng, Philippe Ciais. Quantifying the Cooling Effect of Urban Greening Driven by Ecological Restoration Projects in China. Environmental Science & Technology 2024, 58 (47) , 20990-21001. https://doi.org/10.1021/acs.est.4c10314
    13. Zi Goh, Andrew Dolan, Jessica M. de la Perrelle, Martyn Jevric, Xun Pan, Mats R. Andersson, David M. Huang, Tak W. Kee. Preparation-Dependent Photocatalytic Hydrogen Evolution by Organic Semiconducting Nanoparticles. ACS Applied Nano Materials 2024, 7 (22) , 25544-25555. https://doi.org/10.1021/acsanm.4c04625
    14. Thulya Chakkumpulakkal Puthan Veettil, Kamila Kochan, Galain C. Williams, Kimberley Bourke, Xenia Kostoulias, Anton Y. Peleg, Dena Lyras, Paul A. De Bank, David Perez-Guaita, Bayden R. Wood. A Multimodal Spectroscopic Approach Combining Mid-infrared and Near-infrared for Discriminating Gram-positive and Gram-negative Bacteria. Analytical Chemistry 2024, 96 (46) , 18392-18400. https://doi.org/10.1021/acs.analchem.4c03060
    15. María Isabel Sánchez-Rodríguez, Elena Sánchez-López, Alberto Marinas, José María Caridad, Francisco José Urbano. Agro-Climatic Information to Enhance the Machine-Learning Classification of Olive Oils from Near-Infrared Spectra. ACS Agricultural Science & Technology 2024, 4 (11) , 1194-1205. https://doi.org/10.1021/acsagscitech.4c00355
    16. Lu Ping, Nicholas Russo, Zifan Wang, Ching-Hsiang Yao, Kevin E. Smith, Xi Ling. Thermal Conversion of Ultrathin Nickel Hydroxide for Wide Band Gap 2D Nickel Oxides. ACS Omega 2024, 9 (44) , 44164-44172. https://doi.org/10.1021/acsomega.4c03253
    17. Siyi Wu, Yumin Zhang, Chang He, Zhewen Luo, Zhou Chen, Jian Ye. Self-Supervised Learning for Generic Raman Spectrum Denoising. Analytical Chemistry 2024, 96 (44) , 17476-17485. https://doi.org/10.1021/acs.analchem.4c01550
    18. Marten Treichel, Jenny Möller, Xiangzhi Meng, Florian Gutzeit, Rainer Herges, Richard Berndt, Alexander Weismann. Tilted Spins in Chains of Molecular Switches on Pb(100). ACS Nano 2024, 18 (38) , 26184-26191. https://doi.org/10.1021/acsnano.4c07477
    19. Lu-Yu Zhao, Lei Han, Jie Lin, Guo-Peng Li, Hao-Yuan Shen, Yi-Wen Wu, Xiao-Liang Guo, Lu-Lu Zhang, Yu-Tao Li. AuNP-Modified Electrochemical Heavy Metal Ion Sensors Based on an AAO Hard Mask. ACS Applied Electronic Materials 2024, 6 (9) , 6554-6560. https://doi.org/10.1021/acsaelm.4c01026
    20. Margaryta Babych, Michael L. Garelja, Phuong Trang Nguyen, Debbie L. Hay, Steve Bourgault. Converting the Amyloidogenic Islet Amyloid Polypeptide into a Potent Nonaggregating Peptide Ligand by Side Chain-to-Side Chain Macrocyclization. Journal of the American Chemical Society 2024, 146 (37) , 25513-25526. https://doi.org/10.1021/jacs.4c05297
    21. Emery Bosten, Marie Pardon, Kai Chen, Valerie Koppen, Gerd Van Herck, Mario Hellings, Deirdre Cabooter. Assisted Active Learning for Model-Based Method Development in Liquid Chromatography. Analytical Chemistry 2024, 96 (33) , 13699-13709. https://doi.org/10.1021/acs.analchem.4c02700
    22. Hope E. Lackey, Gilbert L. Nelson, Heather M. Felmy, Xiaofeng Guo, Samuel A. Bryan, Amanda M. Lines. PCA and PLS Analysis of Lanthanides Using Absorbance and Single-Beam Visible Spectra. ACS Omega 2024, 9 (31) , 33662-33670. https://doi.org/10.1021/acsomega.4c02202
    23. Koseki J. Kobayashi-Kirschvink, Alex Matlock, Peter T. C. So, Jeon Woong Kang. High-Throughput Raman Spectroscopy by Horizontally Shifted Collection Fibers. Analytical Chemistry 2024, 96 (31) , 12598-12601. https://doi.org/10.1021/acs.analchem.3c05254
    24. Wei Zhang, Xiayang Li, Huan Zhang, Liuyi Yang, Kexin Bi, Shiyang Chai, Li Zhou, Yagu Dang, Xu Ji, Yiyang Dai. Time-Series Forecasting of Large-Scale Green Ammonia Production: An Intelligent Dynamic Modeling Case in the Inner Mongolia Area of China. Industrial & Engineering Chemistry Research 2024, 63 (28) , 12526-12546. https://doi.org/10.1021/acs.iecr.4c01068
    25. Juan P. Cuanalo-Fernández, Nikolai Korneev, Ismael Cosme, María B. de la Mora, Jonathan A. Urrutia-Anguiano, Alejandro Reyes-Coronado, Rubén Ramos-García, Svetlana Mansurova. Phase Singularity in Random Gold Metasurface for Refractive Index Sensing: Experimental Demonstration and Theoretical Analysis. The Journal of Physical Chemistry C 2024, 128 (27) , 11372-11381. https://doi.org/10.1021/acs.jpcc.4c02274
    26. Thanapat Worakul, Rubén Laplaza, Shubhajit Das, Matthew D. Wodrich, Clemence Corminboeuf. Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions. ACS Catalysis 2024, 14 (13) , 9829-9839. https://doi.org/10.1021/acscatal.4c01175
    27. Jacob Kronenberg, Yeojin Jung, Jason Chen, Maria Jinu Kulapurathazhe, Dustin Britton, Seungri Kim, Xi Chen, Raymond S. Tu, Jin Kim Montclare. Structure-Dependent Water Responsiveness of Protein Block Copolymers. ACS Applied Bio Materials 2024, 7 (6) , 3714-3720. https://doi.org/10.1021/acsabm.4c00045
    28. Qingbo Li, Jianwen Wang. Mutation Endmember Library Sparse Mixed Abundance Estimation Model for Glioma Margin Determination with Raman Spectroscopy. Analytical Chemistry 2024, 96 (21) , 8273-8281. https://doi.org/10.1021/acs.analchem.3c03984
    29. Dimitar Georgiev, Simon Vilms Pedersen, Ruoxiao Xie, Álvaro Fernández-Galiana, Molly M. Stevens, Mauricio Barahona. RamanSPy: An Open-Source Python Package for Integrative Raman Spectroscopy Data Analysis. Analytical Chemistry 2024, 96 (21) , 8492-8500. https://doi.org/10.1021/acs.analchem.4c00383
    30. Shailja Sharma, Stefan Kolašinac, Xingyi Jiang, Juan Gao, Deeksha Kumari, Shiva Biswas, Ujjal Kumar Sur, Zora Dajić-Stevanović, Qinchun Rao, Priyankar Raha, Santanu Mukherjee. Raman Spectroscopy-Based Chemometrics for Pesticide Residue Detection: Current Approaches and Future Challenges. ACS Agricultural Science & Technology 2024, 4 (4) , 389-404. https://doi.org/10.1021/acsagscitech.4c00005
    31. Aaron R. Flanagan, Frank G. Glavin. A Comparative Analysis of Data Synthesis Techniques to Improve Classification Accuracy of Raman Spectroscopy Data. Journal of Chemical Information and Modeling 2024, 64 (7) , 2311-2322. https://doi.org/10.1021/acs.jcim.3c00761
    32. Han Yan, Changqing Dong, Junjiao Zhang, Xiaoying Hu, Junjie Xue, Ying Zhao, Xiaoqiang Wang. Moisture Prediction of Biomass Fuel Based on Near-Infrared Spectroscopy and Deep Learning Algorithm. Energy & Fuels 2024, 38 (7) , 6062-6071. https://doi.org/10.1021/acs.energyfuels.3c04924
    33. Litao Chen, Bingxu Wang, Wentao Zhang, Shisheng Zheng, Zhefeng Chen, Mingzheng Zhang, Cheng Dong, Feng Pan, Shunning Li. Crystal Structure Assignment for Unknown Compounds from X-ray Diffraction Patterns with Deep Learning. Journal of the American Chemical Society 2024, 146 (12) , 8098-8109. https://doi.org/10.1021/jacs.3c11852
    34. Bradley P. Sutliff, Shailja Goyal, Tyler B. Martin, Peter A. Beaucage, Debra J. Audus, Sara V. Orski. Correlating Near-Infrared Spectra to Bulk Properties in Polyolefins. Macromolecules 2024, 57 (5) , 2329-2338. https://doi.org/10.1021/acs.macromol.3c02290
    35. Heinrich Salzmann, Annie S. Knapp, Quinlan P. Ashmore, William B. Heston, Lauren J. Rundell, Timothy M. Cunningham, Catherine L. Jahncke, Adam D. Hill. Time-Resolved Silica Luminescence Probes Photoinduced Electron Transfer from Heterobinuclear Units to 2,2′-Bipyridine and O2. The Journal of Physical Chemistry C 2024, 128 (9) , 3844-3856. https://doi.org/10.1021/acs.jpcc.3c07842
    36. Karolina Stachurska, Urszula Marcisz, Maciej Długosz, Jan M. Antosiewicz. Kinetics of Structural Transitions Induced by Sodium Dodecyl Sulfate in α-Chymotrypsin. ACS Omega 2023, 8 (51) , 49137-49149. https://doi.org/10.1021/acsomega.3c07256
    37. Til Kundlacz, Carla Schmidt. Deciphering Solution and Gas-Phase Interactions between Peptides and Lipids by Native Mass Spectrometry. Analytical Chemistry 2023, 95 (47) , 17292-17299. https://doi.org/10.1021/acs.analchem.3c03428
    38. Alfred Worrad, Sagar Sourav, Stavros Caratzoulas, Dionisios G. Vlachos. Ab Initio Molecular Dynamics Spectra for Characterization of Hydrated Al2O3 Supported MoOx. The Journal of Physical Chemistry C 2023, 127 (44) , 21635-21643. https://doi.org/10.1021/acs.jpcc.3c05499
    39. Hong Wei, Joseph P. Smith. Modernized Machine Learning Approach to Illuminate Enzyme Immobilization for Biocatalysis. ACS Central Science 2023, 9 (10) , 1913-1926. https://doi.org/10.1021/acscentsci.3c00757
    40. Amanda M. Lines, Dushyant Barpaga, Richard F. Zheng, James R. Collett, David J. Heldebrant, Samuel A. Bryan. In Situ Raman Methodology for Online Analysis of CO2 and H2O Loadings in a Water-Lean Solvent for CO2 Capture. Analytical Chemistry 2023, 95 (42) , 15566-15576. https://doi.org/10.1021/acs.analchem.3c02281
    41. Takeshi Sato, Yanan Gong, Ronald G. Larson. Testing the Ability of the Slip-Spring Model to Describe Constraint Release Effects Using Experimental Linear and Nonlinear Rheology. Macromolecules 2023, 56 (20) , 8116-8132. https://doi.org/10.1021/acs.macromol.3c00820
    42. Chi-Ching Lee, Yu-Chieh Lin, Teng Yu Pan, Cheng Hann Yang, Pei-Hsuan Li, Sin You Chen, Jhih Jie Gao, Chi Yang, Lichieh Julie Chu, Po-Jung Huang, Yuan-Ming Yeh, Petrus Tang, Yu-Sun Chang, Jau-Song Yu, Yung-Chin Hsiao. HeapMS: An Automatic Peak-Picking Pipeline for Targeted Proteomic Data Powered by 2D Heatmap Transformation and Convolutional Neural Networks. Analytical Chemistry 2023, 95 (42) , 15486-15496. https://doi.org/10.1021/acs.analchem.3c01011
    43. Mihir Rami, Mohd Shafique, Siddhartha P. Sarma. Structural, Functional, and Mutational Studies of a Potent Subtilisin Inhibitor from Budgett’s Frog, Lepidobatrachus laevis. Biochemistry 2023, 62 (20) , 2952-2969. https://doi.org/10.1021/acs.biochem.3c00252
    44. Moritz J. Feil, Thomas L. Maier, Matthias Golibrzuch, Andrea C. Sterr, Markus Becherer, Katharina Krischer. Characterization of Different Au/Electrolyte Interfaces via In Situ Differential Cyclic Plasmo-Voltammetry. The Journal of Physical Chemistry C 2023, 127 (40) , 20137-20145. https://doi.org/10.1021/acs.jpcc.3c04727
    45. Tiejun Chen, Sung-June Baek. Library-Based Raman Spectral Identification Using Multi-Input Hybrid ResNet. ACS Omega 2023, 8 (40) , 37482-37489. https://doi.org/10.1021/acsomega.3c05780
    46. Shirmir D. Branch, Heather M. Felmy, Adan Schafer Medina, Samuel A. Bryan, Amanda M. Lines. Exploring the Complex Chemistry of Uranium within Molten Chloride Salts. Industrial & Engineering Chemistry Research 2023, 62 (37) , 14901-14909. https://doi.org/10.1021/acs.iecr.3c02005
    47. Saad Saleh Alghamdi, Rajkamal Balu, Jitraporn Vongsvivut, Vi Khanh Truong, Srinivas Mettu, Sabu John, Namita Roy Choudhury, Naba Kumar Dutta. Exploring the Role of Compatibilizers in Modulating the Interfacial Phenomena and Improving the Properties of Cork–Nylon Composites. ACS Applied Polymer Materials 2023, 5 (9) , 6990-7008. https://doi.org/10.1021/acsapm.3c01049
    48. Han-Ting Chen, Dongho Lee, Suljo Linic. Formation of Mixed Bimetallic Nanoparticles of Immiscible Metals through Plasma-Induced Reduction of Precursors in Solutions: A Case Study of Ag–Pt Alloy Nanoparticles. Chemistry of Materials 2023, 35 (16) , 6557-6565. https://doi.org/10.1021/acs.chemmater.3c01745
    49. Zhihui Zhang, Kangxue Zheng, Xiaoyao Ning, Xuehui Wang, Jian Wang. Study on Explosion Characteristics of Ammonia/Dimethyl Ether/Air with Different Mixed Compositions. Energy & Fuels 2023, 37 (15) , 11270-11283. https://doi.org/10.1021/acs.energyfuels.3c01551
    50. Troy T. Handlovic, M. Farooq Wahab, Souvik Roy, Ronald E. Brown, Daniel W. Armstrong. Automated Regularized Deconvolution for Eliminating Extra-Column Effects in Fast High-Efficiency Separations. Analytical Chemistry 2023, 95 (29) , 11028-11036. https://doi.org/10.1021/acs.analchem.3c01279
    51. Eric Vogelsberg, Marco Moors, Anastasia S. Sorokina, Dmitry A. Ryndyk, Sebastian Schmitz, Jessica S. Freitag, Anastasia V. Subbotina, Thomas Heine, Bernd Abel, Kirill Yu. Monakhov. Solution-Processed Formation of DNA-Origami-Supported Polyoxometalate Multi-Level Switches with Countercation-Controlled Conductance Tunability. Chemistry of Materials 2023, 35 (14) , 5447-5457. https://doi.org/10.1021/acs.chemmater.3c00776
    52. Bowen Du, Jeffrey A. Siegel. Estimating Indoor Pollutant Loss Using Mass Balances and Unsupervised Clustering to Recognize Decays. Environmental Science & Technology 2023, 57 (27) , 10030-10038. https://doi.org/10.1021/acs.est.3c00756
    53. Maja C. Pagnacco, Marina Simović-Pavlović, Dušan Ž. Grujić, Darko M. Vasiljević, Bojana Bokic, Sébastien R. Mouchet, Thierry Verbiest, Yves Caudano, Branko Kolaric. Stochastic Phase Transition Dynamics in Nonequilibrium System: Holographic Study. The Journal of Physical Chemistry C 2023, 127 (22) , 10821-10825. https://doi.org/10.1021/acs.jpcc.3c01831
    54. Floriana Coppola, Luca Frigau, Jernej Markelj, Jasna Malešič, Claudio Conversano, Matija Strlič. Near-Infrared Spectroscopy and Machine Learning for Accurate Dating of Historical Books. Journal of the American Chemical Society 2023, 145 (22) , 12305-12314. https://doi.org/10.1021/jacs.3c02835
    55. Morten Ledum, Samiran Sen, Xinmeng Li, Manuel Carrer, Yu Feng, Michele Cascella, Sigbjørn Løland Bore. HylleraasMD: A Domain Decomposition-Based Hybrid Particle-Field Software for Multiscale Simulations of Soft Matter. Journal of Chemical Theory and Computation 2023, 19 (10) , 2939-2952. https://doi.org/10.1021/acs.jctc.3c00134
    56. Richard N. L. Terrett, Terry J. Frankcombe. Reactive Bimetallic Nanostructures Based on Triply Periodic Minimal Surfaces: A Molecular Dynamics Study toward the Limits of Performance. ACS Applied Materials & Interfaces 2023, 15 (17) , 21364-21374. https://doi.org/10.1021/acsami.2c22241
    57. Zifeng Wang, Robert M. Ziolek, Mesfin Tsige. Constraints on Knot Insertion, Not Internal Jamming, Control Polycatenane Translocation Dynamics through Crystalline Pores. Macromolecules 2023, 56 (8) , 3238-3245. https://doi.org/10.1021/acs.macromol.2c02565
    58. Chrysoula D. Kappatou, James Odgers, Salvador García-Muñoz, Ruth Misener. An Optimization Approach Coupling Preprocessing with Model Regression for Enhanced Chemometrics. Industrial & Engineering Chemistry Research 2023, 62 (15) , 6196-6213. https://doi.org/10.1021/acs.iecr.2c04583
    59. Ali Mansuri, Philipp Münzner, Anrika Heermant, Fabian Patzina, Tim Feuerbach, Judith Winck, Arnoldus W. P. Vermeer, Werner Hoheisel, Roland Böhmer, Catalin Gainaru, Markus Thommes. Molecular Dynamics and Diffusion in Amorphous Solid Dispersions Containing Imidacloprid. Molecular Pharmaceutics 2023, 20 (4) , 2067-2079. https://doi.org/10.1021/acs.molpharmaceut.2c01042
    60. Yen-Hsiang Huang, Hong Wei, Peter J. Santiago, William John Thrift, Regina Ragan, Sunny Jiang. Sensing Antibiotics in Wastewater Using Surface-Enhanced Raman Scattering. Environmental Science & Technology 2023, 57 (12) , 4880-4891. https://doi.org/10.1021/acs.est.3c00027
    61. Jakub A. Konkol, George Tsilomelekis. Porchlight: An Accessible and Interactive Aid in Preprocessing of Spectral Data. Journal of Chemical Education 2023, 100 (3) , 1326-1332. https://doi.org/10.1021/acs.jchemed.2c00812
    62. Daniel Vizoso, Ghatu Subhash, Krishna Rajan, Rémi Dingreville. Connecting Vibrational Spectroscopy to Atomic Structure via Supervised Manifold Learning: Beyond Peak Analysis. Chemistry of Materials 2023, 35 (3) , 1186-1200. https://doi.org/10.1021/acs.chemmater.2c03207
    63. Sandra Marín-San Román, Juan Fernández-Novales, Cristina Cebrián-Tarancón, Rosario Sánchez-Gómez, Maria Paz Diago, Teresa Garde-Cerdán. Monitorization of Varietal Aroma Composition Dynamics during Ripening in Intact Vitis vinifera L. Tempranillo Blanco Berries by Hyperspectral Imaging. Journal of Agricultural and Food Chemistry 2023, 71 (5) , 2616-2627. https://doi.org/10.1021/acs.jafc.2c07425
    64. Brian C. Searle, Ariana E. Shannon, Damien Beau Wilburn. Scribe: Next Generation Library Searching for DDA Experiments. Journal of Proteome Research 2023, 22 (2) , 482-490. https://doi.org/10.1021/acs.jproteome.2c00672
    65. Jehan Waeytens, Joëlle De Meutter, Erik Goormaghtigh, Alexandre Dazzi, Vincent Raussens. Determination of Secondary Structure of Proteins by Nanoinfrared Spectroscopy. Analytical Chemistry 2023, 95 (2) , 621-627. https://doi.org/10.1021/acs.analchem.2c01431
    66. Maxime D. Charpentier, Raghunath Venkatramanan, Céline Rougeot, Tom Leyssens, Karen Johnston, Joop H. ter Horst. Multicomponent Chiral Quantification with Ultraviolet Circular Dichroism Spectroscopy: Ternary and Quaternary Phase Diagrams of Levetiracetam. Molecular Pharmaceutics 2023, 20 (1) , 616-629. https://doi.org/10.1021/acs.molpharmaceut.2c00825
    67. Sreejith Remanan Pushpa, Rajeev Kumar Sukumaran, Sivaraman Savithri. Robustness of FTIR-Based Ultrarapid COVID-19 Diagnosis Using PLS-DA. ACS Omega 2022, 7 (50) , 47357-47371. https://doi.org/10.1021/acsomega.2c06786
    68. Corin C. Wagen, Eric N. Jacobsen. Evidence for Oxonium Ions in Ethereal “Hydrogen Chloride”. Organic Letters 2022, 24 (48) , 8826-8831. https://doi.org/10.1021/acs.orglett.2c03622
    69. Marco S. Reis, Eugeniu Strelet, Joel Sansana, Margarida J. Quina, Licínio M. Gando-Ferreira, Tiago J. Rato. A Federated Classification Approach of Waste Lubricant Oils in Geographically Distributed Laboratories. Industrial & Engineering Chemistry Research 2022, 61 (48) , 17544-17556. https://doi.org/10.1021/acs.iecr.2c02293
    70. Xiu Jin, Wenjing Ba, Lianglong Wang, Tong Zhang, Xiaodan Zhang, Shaowen Li, Yuan Rao, Li Liu. A Novel Tran_NAS Method for the Identification of Fe- and Mg-Deficient Pear Leaves from N- and P-Deficient Pear Leaf Data. ACS Omega 2022, 7 (44) , 39727-39741. https://doi.org/10.1021/acsomega.2c03596
    71. Takahiro Murashima, Katsumi Hagita, Toshihiro Kawakatsu. Topological Transition in Multicyclic Chains with Structural Symmetry Inducing Stress-Overshoot Phenomena in Multicyclic/Linear Blends under Biaxial Elongational Flow. Macromolecules 2022, 55 (21) , 9358-9372. https://doi.org/10.1021/acs.macromol.2c01579
    72. Hernán R. Sánchez. Residence Times from Molecular Dynamics Simulations. The Journal of Physical Chemistry B 2022, 126 (43) , 8804-8812. https://doi.org/10.1021/acs.jpcb.2c03756
    73. Philipp Zürcher, Sara Badr, Stephanie Knüppel, Hirokazu Sugiyama. Data-Driven Approach toward Long-Term Equipment Condition Assessment in Sterile Drug Product Manufacturing. ACS Omega 2022, 7 (41) , 36415-36426. https://doi.org/10.1021/acsomega.2c04182
    74. María Isabel Sánchez-Rodríguez, Elena Sánchez-López, Alberto Marinas, José María Caridad, Francisco José Urbano. Redundancy Analysis to Reduce the High-Dimensional Near-Infrared Spectral Information to Improve the Authentication of Olive Oil. Journal of Chemical Information and Modeling 2022, 62 (19) , 4620-4628. https://doi.org/10.1021/acs.jcim.2c00964
    75. Andrew Dolan, Jessica M. de la Perrelle, Thomas D. Small, Emily R. Milsom, Gregory F. Metha, Xun Pan, Mats R. Andersson, David M. Huang, Tak W. Kee. Surfactant Effects on Hydrogen Evolution by Small-Molecule Nonfullerene Acceptor Nanoparticles. ACS Applied Nano Materials 2022, 5 (9) , 12154-12164. https://doi.org/10.1021/acsanm.2c02350
    76. Mohammadrahim Kazemzadeh, Miguel Martinez-Calderon, Weiliang Xu, Lawrence W. Chamley, Colin L. Hisey, Neil G. R. Broderick. Cascaded Deep Convolutional Neural Networks as Improved Methods of Preprocessing Raman Spectroscopy Data. Analytical Chemistry 2022, 94 (37) , 12907-12918. https://doi.org/10.1021/acs.analchem.2c03082
    77. Catherine L. Jahncke, Wenyao Zhang, Bethany M. DeMuynck, Adam D. Hill. Exploring Resonance Raman Scattering with 4-Nitrophenol. Journal of Chemical Education 2022, 99 (9) , 3233-3241. https://doi.org/10.1021/acs.jchemed.2c00210
    78. Jan P. Unsleber, Stephanie A. Grimmel, Markus Reiher. Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks. Journal of Chemical Theory and Computation 2022, 18 (9) , 5393-5409. https://doi.org/10.1021/acs.jctc.2c00193
    79. Joëlle A.J. Housmans, Bert Houben, Margarita Monge-Morera, Diego Asvestas, Hung Huy Nguyen, Grigoria Tsaka, Nikolaos Louros, Sebastien Carpentier, Jan A. Delcour, Frederic Rousseau, Joost Schymkowitz. Investigating the Sequence Determinants of the Curling of Amyloid Fibrils Using Ovalbumin as a Case Study. Biomacromolecules 2022, 23 (9) , 3779-3797. https://doi.org/10.1021/acs.biomac.2c00660
    80. Jordan M. Rabus, Shanshan Guan, Lauren M. Schultz, Maha T. Abutokaikah, Philippe Maître, Benjamin J. Bythell. Protonated α-N-Acetyl Galactose Glycopeptide Dissociation Chemistry. Journal of the American Society for Mass Spectrometry 2022, 33 (9) , 1745-1752. https://doi.org/10.1021/jasms.2c00155
    81. Jessica M. de la Perrelle, Andrew Dolan, Emily R. Milsom, Thomas D. Small, Gregory F. Metha, Xun Pan, Mats R. Andersson, David M. Huang, Tak W. Kee. Red-Light-Mediated Photocatalytic Hydrogen Evolution by Hole Transfer from Non-Fullerene Acceptor Y6. The Journal of Physical Chemistry C 2022, 126 (34) , 14518-14528. https://doi.org/10.1021/acs.jpcc.2c05268
    82. Shuichi Iwakiri, Folkert K. de Vries, Elías Portolés, Giulia Zheng, Takashi Taniguchi, Kenji Watanabe, Thomas Ihn, Klaus Ensslin. Gate-Defined Electron Interferometer in Bilayer Graphene. Nano Letters 2022, 22 (15) , 6292-6297. https://doi.org/10.1021/acs.nanolett.2c01874
    83. Kristina Kristinaityte, Adam Mames, Mariusz Pietrzak, Franz F. Westermair, Wagner Silva, Ruth M. Gschwind, Tomasz Ratajczyk, Mateusz Urbańczyk. Deeper Insight into Photopolymerization: The Synergy of Time-Resolved Nonuniform Sampling and Diffusion NMR. Journal of the American Chemical Society 2022, 144 (30) , 13938-13945. https://doi.org/10.1021/jacs.2c05944
    84. Tushar Goyal, Omid Samimi-Abianeh. Methane Laminar Flame Speed Measurement at High Gas Temperature Using Rapid Compression Machine-Flame (RCM-Flame). Industrial & Engineering Chemistry Research 2022, 61 (28) , 9981-9990. https://doi.org/10.1021/acs.iecr.2c01117
    85. Karolina Stachurska, Urszula Marcisz, Maciej Długosz, Jan M. Antosiewicz. Circular Dichroism Spectra of α-Chymotrypsin–SDS Solutions Depend on the Procedure of Their Preparation. ACS Omega 2022, 7 (27) , 23782-23789. https://doi.org/10.1021/acsomega.2c02438
    86. Peter Krüger, Jon Henrik Both, Uwe Linne, Fabien Chirot, Karl-Michael Weitzel. Photoelectron Circular Dichroism of Electrosprayed Gramicidin Anions. The Journal of Physical Chemistry Letters 2022, 13 (26) , 6110-6116. https://doi.org/10.1021/acs.jpclett.2c01437
    87. Felipo Doval Rojas Soares, Argimiro Resende Secchi, Maurício Bezerra de Souza, Jr.. Development of a Nonlinear Model Predictive Control for Stabilization of a Gas-Lift Oil Well. Industrial & Engineering Chemistry Research 2022, 61 (24) , 8411-8421. https://doi.org/10.1021/acs.iecr.1c04728
    88. Zhenhui Liu, Sheetal Parida, Shaoguang Wu, Cynthia L. Sears, Dipali Sharma, Ishan Barman. Label-Free Vibrational and Quantitative Phase Microscopy Reveals Remarkable Pathogen-Induced Morphomolecular Divergence in Tumor-Derived Cells. ACS Sensors 2022, 7 (5) , 1495-1505. https://doi.org/10.1021/acssensors.2c00232
    89. Denis V. Lebedev, Vitaly A. Shkoldin, Alexey M. Mozharov, Artem O. Larin, Dmitry V. Permyakov, Anton K. Samusev, Anatoly E. Petukhov, Alexander O. Golubok, Alexander V. Arkhipov, Ivan S. Mukhin. Nanoscale Electrically Driven Light Source Based on Hybrid Semiconductor/Metal Nanoantenna. The Journal of Physical Chemistry Letters 2022, 13 (20) , 4612-4620. https://doi.org/10.1021/acs.jpclett.2c00986
    90. Annemarijn S. M. Steijlen, Kaspar M. B. Jansen, Jeroen Bastemeijer, Paddy J. French, Andre Bossche. Low-Cost Wearable Fluidic Sweat Collection Patch for Continuous Analyte Monitoring and Offline Analysis. Analytical Chemistry 2022, 94 (18) , 6893-6901. https://doi.org/10.1021/acs.analchem.2c01052
    91. Ziyang Wang, Jiarong Ye, Kunyan Zhang, Li Ding, Tomotaroh Granzier-Nakajima, Jeewan C. Ranasinghe, Yuan Xue, Shubhang Sharma, Isabelle Biase, Mauricio Terrones, Se Hoon Choi, Chongzhao Ran, Rudolph E. Tanzi, Sharon X. Huang, Can Zhang, Shengxi Huang. Rapid Biomarker Screening of Alzheimer’s Disease by Interpretable Machine Learning and Graphene-Assisted Raman Spectroscopy. ACS Nano 2022, 16 (4) , 6426-6436. https://doi.org/10.1021/acsnano.2c00538
    92. Michael Schmid, David Rath, Ulrike Diebold. Why and How Savitzky–Golay Filters Should Be Replaced. ACS Measurement Science Au 2022, 2 (2) , 185-196. https://doi.org/10.1021/acsmeasuresciau.1c00054
    93. Silvia E. Zieger, Peter D. Jones, Klaus Koren. Noise versus Resolution in Optical Chemical Imaging─How Reliable Are Our Measurements?. ACS Omega 2022, 7 (14) , 11829-11838. https://doi.org/10.1021/acsomega.1c07232
    94. Chang He, Shuo Zhu, Xiaorong Wu, Jiale Zhou, Yonghui Chen, Xiaohua Qian, Jian Ye. Accurate Tumor Subtype Detection with Raman Spectroscopy via Variational Autoencoder and Machine Learning. ACS Omega 2022, 7 (12) , 10458-10468. https://doi.org/10.1021/acsomega.1c07263
    95. T. Hermane Avohou, Pierre-Yves Sacré, Philippe Hubert, Eric Ziemons. Interpretable One-Class Classification of Raman Spectra Using Prediction Bands Estimated by Wavelet Regression. Analytical Chemistry 2022, 94 (10) , 4183-4191. https://doi.org/10.1021/acs.analchem.1c04098
    96. Lucas M. Uriarte, Raffaele Vitale, Stanisław Niziński, Kyprianos Hadjidemetriou, Ninon Zala, Andras Lukacs, Gregory M. Greetham, Igor V. Sazanovich, Martin Weik, Cyril Ruckebusch, Stephen R. Meech, Michel Sliwa. Structural Information about the trans-to-cis Isomerization Mechanism of the Photoswitchable Fluorescent Protein rsEGFP2 Revealed by Multiscale Infrared Transient Absorption. The Journal of Physical Chemistry Letters 2022, 13 (5) , 1194-1202. https://doi.org/10.1021/acs.jpclett.1c02920
    97. Márcia H. C. Nascimento, Wena D. Marcarini, Gabriely S. Folli, Walter G. da Silva Filho, Leonardo L. Barbosa, Ellisson Henrique de Paulo, Paula F. Vassallo, José G. Mill, Valério G. Barauna, Francis L. Martin, Eustáquio V. R. de Castro, Wanderson Romão, Paulo R. Filgueiras. Noninvasive Diagnostic for COVID-19 from Saliva Biofluid via FTIR Spectroscopy and Multivariate Analysis. Analytical Chemistry 2022, 94 (5) , 2425-2433. https://doi.org/10.1021/acs.analchem.1c04162
    98. Christina H. Wegner, Ines Zimmermann, Jürgen Hubbuch. Rapid Analysis for Multicomponent High-Throughput Crystallization Screening: Combination of UV–Vis Spectroscopy and Chemometrics. Crystal Growth & Design 2022, 22 (2) , 1054-1065. https://doi.org/10.1021/acs.cgd.1c00907
    99. Sanggyu Chong, Sven M. J. Rogge, Jihan Kim. Tunable Electrical Conductivity of Flexible Metal–Organic Frameworks. Chemistry of Materials 2022, 34 (1) , 254-265. https://doi.org/10.1021/acs.chemmater.1c03236
    100. Hope E. Lackey, Heather A. Colburn, Mariefel V. Olarte, Teresa Lemmon, Heather M. Felmy, Samuel A. Bryan, Amanda M. Lines. On-Line Raman Measurement of the Radiation-Enhanced Reaction of Cellobiose with Hydrogen Peroxide. ACS Omega 2021, 6 (51) , 35457-35466. https://doi.org/10.1021/acsomega.1c04852
    Load more citations

    Analytical Chemistry

    Cite this: Anal. Chem. 1964, 36, 8, 1627–1639
    Click to copy citationCitation copied!
    https://doi.org/10.1021/ac60214a047
    Published July 1, 1964

    Article Views

    38k

    Altmetric

    -

    Citations

    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.