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Front Bioeng Biotechnol. 2015 Jan 21;2:84. doi: 10.3389/fbioe.2014.00084. eCollection 2014.

Maui-VIA: A User-Friendly Software for Visual Identification, Alignment, Correction, and Quantification of Gas Chromatography-Mass Spectrometry Data.

Author information

1
Integrative Proteomics and Metabolomics, Berlin Institute of Health , Berlin , Germany.
2
Genome Informatics, Faculty of Technology, CeBiTec, Bielefeld University , Bielefeld , Germany.
3
Integrative Proteomics and Metabolomics, Berlin Institute of Health , Berlin , Germany ; Integrative Proteomics and Metabolomics, Berlin Institute for Medical Systems Biology/Max Delbrück Center for Molecular Medicine , Berlin , Germany.

Abstract

A current bottleneck in GC-MS metabolomics is the processing of raw machine data into a final datamatrix that contains the quantities of identified metabolites in each sample. While there are many bioinformatics tools available to aid the initial steps of the process, their use requires both significant technical expertise and a subsequent manual validation of identifications and alignments if high data quality is desired. The manual validation is tedious and time consuming, becoming prohibitively so as sample numbers increase. We have, therefore, developed Maui-VIA, a solution based on a visual interface that allows experts and non-experts to simultaneously and quickly process, inspect, and correct large numbers of GC-MS samples. It allows for the visual inspection of identifications and alignments, facilitating a unique and, due to its visualization and keyboard shortcuts, very fast interaction with the data. Therefore, Maui-Via fills an important niche by (1) providing functionality that optimizes the component of data processing that is currently most labor intensive to save time and (2) lowering the threshold of expertise required to process GC-MS data. Maui-VIA projects are initiated with baseline-corrected raw data, peaklists, and a database of metabolite spectra and retention indices used for identification. It provides functionality for retention index calculation, a targeted library search, the visual annotation, alignment, correction interface, and metabolite quantification, as well as the export of the final datamatrix. The high quality of data produced by Maui-VIA is illustrated by its comparison to data attained manually by an expert using vendor software on a previously published dataset concerning the response of Chlamydomonas reinhardtii to salt stress. In conclusion, Maui-VIA provides the opportunity for fast, confident, and high-quality data processing validation of large numbers of GC-MS samples by non-experts.

KEYWORDS:

GC–MS; metabolomics; processing; software

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