Work

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

Year: 2023

Type: article

Abstract: Poor chemical annotation of high-resolution mass spectrometry data limit 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 LC/HRMS 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 versus MS/MS libraries in validation tests. IDSL.CSA can create and search composite spectra libraries from any untargeted metabolomics dataset generated using high-resolution mass spectrometry coupled to liquid or gas chromatography instruments. The cross-applicability of these libraries across independent studies may provide access to new biological insights that may be missed due to the lack of MS2 fragmentation data. The IDSL.CSA package is available in the R CRAN repository at https://cran.r-project.org/package=IDSL.CSA . Detailed documentation and tutorials are provided at https://github.com/idslme/IDSL.CSA .

Source: Analytical Chemistry

DOI: 10.1021/acs.analchem.3c00376

Authors: Sadjad Fakouri Baygi, Yashwant Kumar, Dinesh Kumar Barupal

Institutions: Icahn School of Medicine at Mount Sinai, Translational Health Science and Technology Institute

Language: English

Topic: Metabolomics and Mass Spectrometry Studies

Subfield: Molecular Biology

Field: Biochemistry, Genetics and Molecular Biology

Domain: Life Sciences

Open Access status: bronze

Funders: National Institutes of Health, National Institute of Environmental Health Sciences, National Center for Advancing Translational Sciences, Eunice Kennedy Shriver National Institute of Child Health and Human Development