Ontology highlight
ABSTRACT:
SUBMITTER: Edmands WMB
PROVIDER: S-EPMC6184452 | biostudies-literature | 2018 Oct
REPOSITORIES: biostudies-literature
Edmands William M B WMB Hayes Josie J Rappaport Stephen M SM
Bioinformatics (Oxford, England) 20181001 20
<h4>Summary</h4>Liquid chromatography mass spectrometry (LC-MS) is the favored method for untargeted metabolomic analysis of small molecules in biofluids. Here we present SimExTargId, an open-source R package for autonomous analysis of metabolomic data and real-time observation of experimental runs. This simultaneous, fully automated and multi-threaded (optional) package is a wrapper for vendor-independent format conversion (ProteoWizard), xcms- and CAMERA- based peak-picking, MetMSLine-based pr ...[more]