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In Silico Collision Cross Section Calculations to Aid Metabolite Annotation.
J Am Soc Mass Spectrom. 2022 May 4;33(5):750-759. doi: 10.1021/jasms.1c00315. Epub 2022 Apr 4.
J Am Soc Mass Spectrom. 2022.
PMID: 35378036
Free PMC article.
Unknown Metabolite Identification Using Machine Learning Collision Cross-Section Prediction and Tandem Mass Spectrometry.
Asef CK, Rainey MA, Garcia BM, Gouveia GJ, Shaver AO, Leach FE 3rd, Morse AM, Edison AS, McIntyre LM, Fernández FM.
Asef CK, et al. Among authors: rainey ma.
Anal Chem. 2023 Jan 17;95(2):1047-1056. doi: 10.1021/acs.analchem.2c03749. Epub 2023 Jan 3.
Anal Chem. 2023.
PMID: 36595469
Free PMC article.
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CCS Predictor 2.0: An Open-Source Jupyter Notebook Tool for Filtering Out False Positives in Metabolomics.
Rainey MA, Watson CA, Asef CK, Foster MR, Baker ES, Fernández FM.
Rainey MA, et al.
Anal Chem. 2022 Dec 20;94(50):17456-17466. doi: 10.1021/acs.analchem.2c03491. Epub 2022 Dec 6.
Anal Chem. 2022.
PMID: 36473057
Free PMC article.
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Uncovering PFAS and Other Xenobiotics in the Dark Metabolome Using Ion Mobility Spectrometry, Mass Defect Analysis, and Machine Learning.
Foster M, Rainey M, Watson C, Dodds JN, Kirkwood KI, Fernández FM, Baker ES.
Foster M, et al. Among authors: rainey m.
Environ Sci Technol. 2022 Jun 21;56(12):9133-9143. doi: 10.1021/acs.est.2c00201. Epub 2022 Jun 2.
Environ Sci Technol. 2022.
PMID: 35653285
Free PMC article.
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