An R package to analyse LC/MS metabolomic data: MAIT (Metabolite Automatic Identification Toolkit)

Francesc Fernández-Albert; Rafael Llorach; Cristina Andrés-Lacueva; Alexandre Perera

doi:10.1093/bioinformatics/btu136

An R package to analyse LC/MS metabolomic data: MAIT (Metabolite Automatic Identification Toolkit)

Bioinformatics. 2014 Jul 1;30(13):1937-9. doi: 10.1093/bioinformatics/btu136. Epub 2014 Mar 17.

Authors

Francesc Fernández-Albert¹, Rafael Llorach¹, Cristina Andrés-Lacueva¹, Alexandre Perera²

Affiliations

¹ B2SLab., Department d'Enginyeria de Sistemes, Automàtica i Informàtica Industrial, Universitat Politècnica de Catalunya, CIBER-BBN, Pau Gargallo, 5, 08028 Barcelona, Biomarkers & Nutrimetabolomic Lab., Department of Nutrition and Food Science-XaRTA, INSA, Faculty of Pharmacy, Food and Nutrition Torribera Campus, University of Barcelona, Av. Prat de la Riba 171, 08921, Sta Coloma de Gramenet, and INGENIO-CONSOLIDER Program, FUN-C-Food CSD2007-063, Av Joan XXIII s/n 08028, Barcelona, SpainB2SLab., Department d'Enginyeria de Sistemes, Automàtica i Informàtica Industrial, Universitat Politècnica de Catalunya, CIBER-BBN, Pau Gargallo, 5, 08028 Barcelona, Biomarkers & Nutrimetabolomic Lab., Department of Nutrition and Food Science-XaRTA, INSA, Faculty of Pharmacy, Food and Nutrition Torribera Campus, University of Barcelona, Av. Prat de la Riba 171, 08921, Sta Coloma de Gramenet, and INGENIO-CONSOLIDER Program, FUN-C-Food CSD2007-063, Av Joan XXIII s/n 08028, Barcelona, Spain.
² B2SLab., Department d'Enginyeria de Sistemes, Automàtica i Informàtica Industrial, Universitat Politècnica de Catalunya, CIBER-BBN, Pau Gargallo, 5, 08028 Barcelona, Biomarkers & Nutrimetabolomic Lab., Department of Nutrition and Food Science-XaRTA, INSA, Faculty of Pharmacy, Food and Nutrition Torribera Campus, University of Barcelona, Av. Prat de la Riba 171, 08921, Sta Coloma de Gramenet, and INGENIO-CONSOLIDER Program, FUN-C-Food CSD2007-063, Av Joan XXIII s/n 08028, Barcelona, Spain.

Abstract

Current tools for liquid chromatography and mass spectrometry for metabolomic data cover a limited number of processing steps, whereas online tools are hard to use in a programmable fashion. This article introduces the Metabolite Automatic Identification Toolkit (MAIT) package, which makes it possible for users to perform metabolomic end-to-end liquid chromatography and mass spectrometry data analysis. MAIT is focused on improving the peak annotation stage and provides essential tools to validate statistical analysis results. MAIT generates output files with the statistical results, peak annotation and metabolite identification.

Availability and implementation: http://b2slab.upc.edu/software-and-downloads/metabolite-automatic-identification-toolkit/.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Automation, Laboratory / methods*
Chromatography, High Pressure Liquid / methods*
Mass Spectrometry / methods*
Metabolomics / methods*
Software Design*