R-MetaboList 2: A Flexible Tool for Metabolite Annotation from High-Resolution Data-Independent Acquisition Mass Spectrometry Analysis

Metabolites

Stefano Tiziani¹  ShannonR. Sweeney¹  ManuelD. Peris-Díaz²  Olga Rodak³  Enrique Sentandreu⁴ 

[1] Dell Pediatric Research Institute (DPRI), University of Texas at Austin, Austin, TX 78723, USA;Department of Chemical Biology, Faculty of Biotechnology, University of Wrocław, J.Curie 14a, 50-383 Wrocław, Poland;Department of Reproduction and Clinic of Farm Animals, Faculty of Veterinary Medicine, Wrocław University of Environmental and Life Sciences, 50-366 Wrocław, Poland;Unidad Analítica, Instituto de Investigación Sanitaria La Fe (IIS La Fe), 46026 Valencia, Spain;

关键词: liquid chromatography high-resolution mass spectrometry;    data-independent acquisition;    all ion fragmentation;    targeted analysis;    untargeted analysis;    metabolomics;    R programming;    full-scan MS/MS processing;    R-MetaboList 2;   

DOI  :  10.3390/metabo9090187

来源: DOAJ

【 摘 要 】

Technological advancements have permitted the development of innovative multiplexing strategies for data independent acquisition (DIA) mass spectrometry (MS). Software solutions and extensive compound libraries facilitate the efficient analysis of MS¹ data, regardless of the analytical platform. However, the development of comparable tools for DIA data analysis has significantly lagged. This research introduces an update to the former MetaboList R package and a workflow for full-scan MS¹ and MS/MS DIA processing of metabolomic data from multiplexed liquid chromatography high-resolution mass spectrometry (LC-HRMS) experiments. When compared to the former version, new functions have been added to address isolated MS¹ and MS/MS workflows, processing of MS/MS data from stepped collision energies, performance scoring of metabolite annotations, and batch job analysis were incorporated into the update. The flexibility and efficiency of this strategy were assessed through the study of the metabolite profiles of human urine, leukemia cell culture, and medium samples analyzed by either liquid chromatography quadrupole time-of-flight (q-TOF) or quadrupole orbital (q-Orbitrap) instruments. This open-source alternative was designed to promote global metabolomic strategies based on recursive retrospective research of multiplexed DIA analysis.

【 授权许可】

Unknown