An Open-Source Pipeline for Processing Direct Infusion Mass Spectrometry Data of the Human Plasma Metabolome.

ABSTRACT: Direct infusion mass spectrometry (DIMS) is growing in popularity as an effective method for the screening of biological samples in clinical metabolomics. Being quick to execute, DIMS generally requires special skills when interpreting the results of measurements. By inspecting the similarities between two-dimensional electrospray ionization with quadrupole time-of-flight (ESI-QTOF) and matrix-assisted laser desorption/ionization (MALDI) mass spectra, the pipeline for processing QTOF mass spectra using open-source packages (MALDIquant, MSnbase and MetaboAnalystR) was tested. Previously, all algorithmic workflows have relied on the application of software either provided by a vendor or privately developed by enthusiasts. Here, we computationally examined two ways of interpreting the DIMS re

SUBMITTER: Kozlova A 

PROVIDER: S-EPMC9415960 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature