Ontology highlight
ABSTRACT: For table of contents only
SUBMITTER: Baygi SF
PROVIDER: S-EPMC9934657 | biostudies-literature | 2023 May
REPOSITORIES: biostudies-literature
Baygi Sadjad Fakouri SF Kumar Yashwant Y Barupal Dinesh Kumar DK
bioRxiv : the preprint server for biology 20230531
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 detecte ...[more]