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Open Access Green as soon as Postprint is submitted to ZB.
Bio- and chemoinformatics approaches for metabolomics data analysis.
Methods Mol. Biol. 1738, 41-61 (2018)
Metabolomics data analysis includes several repetitive tasks, including data sorting, calculation of exact masses or other physicochemical properties, or searching for identifiers in different databases. Several of these tasks can be automated using command line tools or short scripts in different scripting languages like Perl, Python, or R. This chapter presents simple solutions and short scripts written in R that can be used for the interaction with specific web services or for the calculation of physicochemical properties or molecular formulae.
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Publication type
Article: Journal article
Document type
Scientific Article
Keywords
Command Line ; Formula Calculation ; Identifier Conversion ; Physicochemical Properties ; R, Isotope Pattern ; Web Service
ISSN (print) / ISBN
1064-3745
e-ISSN
1940-6029
Book Volume Title
Metabolic Profiling
Journal
Methods in Molecular Biology
Quellenangaben
Volume: 1738,
Pages: 41-61
Publisher
Springer
Publishing Place
Berlin [u.a.]
Non-patent literature
Publications
Reviewing status
Peer reviewed
Institute(s)
Research Unit Analytical BioGeoChemistry (BGC)