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Linking in silico MS/MS spectra with chemistry data to improve identification of unknowns.
Sci Data. 2019 Aug 2;6(1):141. doi: 10.1038/s41597-019-0145-z.
Sci Data. 2019.
PMID: 31375670
Free PMC article.
Revisiting Five Years of CASMI Contests with EPA Identification Tools.
McEachran AD, Chao A, Al-Ghoul H, Lowe C, Grulke C, Sobus JR, Williams AJ.
McEachran AD, et al. Among authors: al ghoul h.
Metabolites. 2020 Jun 23;10(6):260. doi: 10.3390/metabo10060260.
Metabolites. 2020.
PMID: 32585902
Free PMC article.
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In silico MS/MS spectra for identifying unknowns: a critical examination using CFM-ID algorithms and ENTACT mixture samples.
Chao A, Al-Ghoul H, McEachran AD, Balabin I, Transue T, Cathey T, Grossman JN, Singh RR, Ulrich EM, Williams AJ, Sobus JR.
Chao A, et al. Among authors: al ghoul h.
Anal Bioanal Chem. 2020 Feb;412(6):1303-1315. doi: 10.1007/s00216-019-02351-7. Epub 2020 Jan 22.
Anal Bioanal Chem. 2020.
PMID: 31965249
Free PMC article.
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