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Bio- and chemoinformatics approaches for metabolomics data analysis.

Methods Mol. Biol. 1738, 41-61 (2018)
DOI
Open Access Green as soon as Postprint is submitted to ZB.
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
Quellenangaben Volume: 1738, Issue: , Pages: 41-61 Article Number: , Supplement: ,
Publisher Springer
Publishing Place Berlin [u.a.]
Reviewing status Peer reviewed