Maui-VIA projects are initiated with baseline-corrected raw data, peaklists, and a database of metabolite spectra and retention indices used for identification. 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. 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. 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. The manual validation is tedious and time consuming, becoming prohibitively so as sample numbers increase. 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. 3Integrative Proteomics and Metabolomics, Berlin Institute for Medical Systems Biology/Max Delbrück Center for Molecular Medicine, Berlin, GermanyĪ 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.2Genome Informatics, Faculty of Technology, CeBiTec, Bielefeld University, Bielefeld, Germany.1Integrative Proteomics and Metabolomics, Berlin Institute of Health, Berlin, Germany.MM-10.0_1_no_processing.cdf – GC-TOF data aquired on Leco Pegasus machine using ChromaTOF software. Each data file is the output of a separate GC-MS processing run of a sample prepared from the same life-cycle stage, but a different stage to the previous samples. Each data file is the output of a separate GC-MS processing run of a sample prepared from the same life-cycle stage.Ī0806_142.cdf – GC-MS data of a different life-cycle stage of the parasite. Data was read with GCMS FileTranslatorPro (Scientific Instrument Services, Inc), and exported in JCAMP-DX formatĪ0806_079.cdf – GC-MS data of a life-cycle stage of a parasite. Gc01_0812_066.jdx – GC-MS data acquired on Agilent 5975C MSD interfaced with Agilent 7890A GC. Data was exported as NetCDF from Agilent ChemStation. Gc01_0812_066.cdf – GC-MS data acquired on Agilent 5975C MSD interfaced with Agilent 7890A GC.

Cdf files mass spec