Smoothing and Differentiation of Data by Simplified Least Squares Procedures.

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81. 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
82. 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
83. 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
84. 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
85. Josef Brandt, Karin Mattsson, Martin Hassellöv. Deep Learning for Reconstructing Low-Quality FTIR and Raman Spectra─A Case Study in Microplastic Analyses. Analytical Chemistry 2021, 93 (49) , 16360-16368. https://doi.org/10.1021/acs.analchem.1c02618
86. Aekjuthon Phounglamcheik, Ricardo Vila, Norbert Kienzl, Liang Wang, Ali Hedayati, Markus Broström, Kerstin Ramser, Klas Engvall, Øyvind Skreiberg, Ryan Robinson, Kentaro Umeki. CO2 Gasification Reactivity of Char from High-Ash Biomass. ACS Omega 2021, 6 (49) , 34115-34128. https://doi.org/10.1021/acsomega.1c05728
87. Hsiang-Ting Ni, Gurpur Rakesh D. Prabhu, Decibel P. Elpa, Hsien-Yi Chiu, Pawel L. Urban. Flat Disc-Shaped Sampling Probe and Online Re-extraction Apparatus for Mass Spectrometric Analysis of Skin Metabolites: A Proof of Concept. Journal of the American Society for Mass Spectrometry 2021, 32 (12) , 2803-2811. https://doi.org/10.1021/jasms.1c00243
88. Heta A. Gandhi, Andrew D. White. City-Wide Modeling of Vehicle-to-Grid Economics to Understand Effects of Battery Performance. ACS Sustainable Chemistry & Engineering 2021, 9 (44) , 14975-14985. https://doi.org/10.1021/acssuschemeng.1c05490
89. Mrityunjoy Kar, Ammon E. Posey, Furqan Dar, Anthony A. Hyman, Rohit V. Pappu. Glycine-Rich Peptides from FUS Have an Intrinsic Ability to Self-Assemble into Fibers and Networked Fibrils. Biochemistry 2021, 60 (43) , 3213-3222. https://doi.org/10.1021/acs.biochem.1c00501
90. Dmitry I. Konovalov, Anton A. Ivanov, Yuri A. Vorotnikov, Natalia V. Kuratieva, Ilia V. Eltsov, Konstantin A. Kovalenko, Michael A. Shestopalov. Self-Assembled Microporous M-HOFs Based on an Octahedral Rhenium Cluster with Benzimidazole. Inorganic Chemistry 2021, 60 (19) , 14687-14696. https://doi.org/10.1021/acs.inorgchem.1c01771
91. Beata Wielgus-Kutrowska, Urszula Marcisz, Jan M. Antosiewicz. Searching for Hydrodynamic Orienting Effects in the Association of Tri-N-acetylglucosamine with Hen Egg-White Lysozyme. The Journal of Physical Chemistry B 2021, 125 (38) , 10701-10709. https://doi.org/10.1021/acs.jpcb.1c06762
92. Thomas W. Jackson, Chris M. Scheibly, M. E. Polera, Scott M. Belcher. Rapid Characterization of Human Serum Albumin Binding for Per- and Polyfluoroalkyl Substances Using Differential Scanning Fluorimetry. Environmental Science & Technology 2021, 55 (18) , 12291-12301. https://doi.org/10.1021/acs.est.1c01200
93. Chanhee Lee, Sang Yun Han, John A. Lewis, Pralav P. Shetty, David Yeh, Yuhgene Liu, Emily Klein, Hyun-Wook Lee, Matthew T. McDowell. Stack Pressure Measurements to Probe the Evolution of the Lithium–Solid-State Electrolyte Interface. ACS Energy Letters 2021, 6 (9) , 3261-3269. https://doi.org/10.1021/acsenergylett.1c01395
94. Shipei Xing, Huaxu Yu, Min Liu, Qingquan Jia, Zhi Sun, Mingliang Fang, Tao Huan. Recognizing Contamination Fragment Ions in Liquid Chromatography–Tandem Mass Spectrometry Data. Journal of the American Society for Mass Spectrometry 2021, 32 (9) , 2296-2305. https://doi.org/10.1021/jasms.0c00478
95. Hewafonsekage Yasan Y. Fonseka, Alex Javidi, Luiz F. L. Oliveira, Cristian Micheletti, George Stan. Unfolding and Translocation of Knotted Proteins by Clp Biological Nanomachines: Synergistic Contribution of Primary Sequence and Topology Revealed by Molecular Dynamics Simulations. The Journal of Physical Chemistry B 2021, 125 (27) , 7335-7350. https://doi.org/10.1021/acs.jpcb.1c00898
96. Aria J. Bredt, Denilson Mendes de Oliveira, Andres S. Urbina, Lyudmila V. Slipchenko, Dor Ben-Amotz. Hydration and Seamless Integration of Hydrogen Peroxide in Water. The Journal of Physical Chemistry B 2021, 125 (25) , 6986-6993. https://doi.org/10.1021/acs.jpcb.1c03107
97. Xi Wang, Changxu Liu, Congcong Gao, Kaili Yao, Seyed Shayan Mousavi Masouleh, Rodrigo Berté, Haoran Ren, Leonardo de S. Menezes, Emiliano Cortés, Isobel C. Bicket, Haiyu Wang, Ning Li, Zhenglong Zhang, Ming Li, Wei Xie, Yifu Yu, Yurui Fang, Shunping Zhang, Hongxing Xu, Alberto Vomiero, Yongchang Liu, Gianluigi A. Botton, Stefan A. Maier, Hongyan Liang. Self-Constructed Multiple Plasmonic Hotspots on an Individual Fractal to Amplify Broadband Hot Electron Generation. ACS Nano 2021, 15 (6) , 10553-10564. https://doi.org/10.1021/acsnano.1c03218
98. Win Cowger, Zacharias Steinmetz, Andrew Gray, Keenan Munno, Jennifer Lynch, Hannah Hapich, Sebastian Primpke, Hannah De Frond, Chelsea Rochman, Orestis Herodotou. Microplastic Spectral Classification Needs an Open Source Community: Open Specy to the Rescue!. Analytical Chemistry 2021, 93 (21) , 7543-7548. https://doi.org/10.1021/acs.analchem.1c00123
99. Maria Plesia, Oliver A. Stevens, Gavin R. Lloyd, Catherine A. Kendall, Ian Coldicott, Aneurin J. Kennerley, Gaynor Miller, Pamela J. Shaw, Richard J. Mead, John C. C. Day, James J. P. Alix. In Vivo Fiber Optic Raman Spectroscopy of Muscle in Preclinical Models of Amyotrophic Lateral Sclerosis and Duchenne Muscular Dystrophy. ACS Chemical Neuroscience 2021, 12 (10) , 1768-1776. https://doi.org/10.1021/acschemneuro.0c00794
100. Donatella Aiello, Federica Lucà, Carlo Siciliano, Paola Frati, Vittorio Fineschi, Rocco Rongo, Anna Napoli. Analytical Strategy for MS-Based Thanatochemistry to Estimate Postmortem Interval. Journal of Proteome Research 2021, 20 (5) , 2607-2617. https://doi.org/10.1021/acs.jproteome.0c01038