Comparison of Three Untargeted Data Processing Workflows for Evaluating LC-HRMS Metabolomics Data.

ABSTRACT: The evaluation of liquid chromatography high-resolution mass spectrometry (LC-HRMS) raw data is a crucial step in untargeted metabolomics studies to minimize false positive findings. A variety of commercial or open source software solutions are available for such data processing. This study aims to compare three different data processing workflows (Compound Discoverer 3.1, XCMS Online combined with MetaboAnalyst 4.0, and a manually programmed tool using R) to investigate LC-HRMS data of an untargeted metabolomics study. Simple but highly standardized datasets for evaluation were prepared by incubating pHLM (pooled human liver microsomes) with the synthetic cannabinoid A-CHMINACA. LC-HRMS analysis was performed using normal- and reversed-phase chromatography followed by full scan MS in posi

SUBMITTER: Hemmer S 

PROVIDER: S-EPMC7570355 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature