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IDSL.CSA: Composite Spectra Analysis for Chemical Annotation of Untargeted Metabolomics Datasets

2023; American Chemical Society; Volume: 95; Issue: 25 Linguagem: Inglês

10.1021/acs.analchem.3c00376

1520-6882

‪Sadjad Fakouri Baygi‬, Yashwant Kumar, Dinesh Kumar Barupal,

Analytical Chemistry and Chromatography

Poor chemical annotation of high-resolution mass spectrometry data limits applications of untargeted metabolomics datasets. Our new software, the Integrated Data Science Laboratory for Metabolomics and Exposomics─Composite Spectra Analysis (IDSL.CSA) R package, generates composite mass spectra libraries from MS1-only data, enabling the chemical annotation of high-resolution mass spectrometry coupled with liquid chromatography peaks regardless of the availability of MS2 fragmentation spectra. We demonstrate comparable annotation rates for commonly detected endogenous metabolites in human blood samples using IDSL.CSA libraries