NDLI: Baitmet, a computational approach for GC–MS library-driven metabolite profiling

Content Provider	SpringerLink
Author	Domingo Almenara, Xavier Brezmes, Jesus Venturini, Gabriela Vivó Truyols, Gabriel Perera, Alexandre Vinaixa, Maria
Copyright Year	2017
Abstract	Current computational tools for gas chromatography—mass spectrometry (GC–MS) metabolomics profiling do not focus on metabolite identification, that still remains as the entire workflow bottleneck and it relies on manual data reviewing. Metabolomics advent has fostered the development of public metabolite repositories containing mass spectra and retention indices, two orthogonal properties needed for metabolite identification. Such libraries can be used for library-driven compound profiling of large datasets produced in metabolomics, a complementary approach to current GC–MS non-targeted data analysis solutions that can eventually help to assess metabolite identities more efficiently.This paper introduces Baitmet, an integrated open-source computational tool written in R enclosing a complete workflow to perform high-throughput library-driven GC–MS profiling in complex samples. Baitmet capabilities were assayed in a metabolomics study involving 182 human serum samples where a set of 61 metabolites were profiled given a reference library.Baitmet allows high-throughput and wide scope interrogation on the metabolic composition of complex samples analyzed using GC–MS via freely available spectral data. Baitmet is freely available at http://CRAN.R-project.org/package=baitmet .
Starting Page	1
Ending Page	5
Page Count	5
File Format	PDF
ISSN	15733882
Journal	Metabolomics
Volume Number	13
Issue Number	8
e-ISSN	15733890
Language	English
Publisher	Springer US
Publisher Date	2017-06-24
Publisher Institution	Metabolomics Society
Publisher Place	New York
Access Restriction	Subscribed
Subject Keyword	Compound profiling Gas chromatography Mass spectrometry Metabolomics Biochemistry Molecular Medicine Cell Biology Developmental Biology Biomedicine
Content Type	Text
Resource Type	Article
Subject	Endocrinology, Diabetes and Metabolism Biochemistry Clinical Biochemistry

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1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
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9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

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