Comparative evaluation of open access software used in liquid chromatography-mass spectrometry based untargeted metabolomics

摘要

LC data processing for untargeted metabolomics is no easy task. No software is perfect. XCMS shows by far the highest number of false positives, but also the lowest number of false negatives. MS-DIAL shows best distinction of isomeric peak pairs. MS-DIAL shows best quantification in comparison to vendor's 'manual' peak integration.