{"_id":"dF2GtBcQGLZS3gZyr","bibbaseid":"bueschl-kluger-berthiller-lirk-winkler-krska-schuhmacher-metextractanewsoftwaretoolfortheautomatedcomprehensiveextractionofmetabolitederivedlcmssignalsinmetabolomicsresearch-2012","authorIDs":[],"author_short":["Bueschl, C.","Kluger, B.","Berthiller, F.","Lirk, G.","Winkler, S.","Krska, R.","Schuhmacher, R."],"bibdata":{"bibtype":"article","type":"article","author":[{"firstnames":["Christoph"],"propositions":[],"lastnames":["Bueschl"],"suffixes":[]},{"firstnames":["Bernhard"],"propositions":[],"lastnames":["Kluger"],"suffixes":[]},{"firstnames":["Franz"],"propositions":[],"lastnames":["Berthiller"],"suffixes":[]},{"firstnames":["Gerald"],"propositions":[],"lastnames":["Lirk"],"suffixes":[]},{"firstnames":["Stephan"],"propositions":[],"lastnames":["Winkler"],"suffixes":[]},{"firstnames":["Rudolf"],"propositions":[],"lastnames":["Krska"],"suffixes":[]},{"firstnames":["Rainer"],"propositions":[],"lastnames":["Schuhmacher"],"suffixes":[]}],"title":"MetExtract: A new software tool for the automated comprehensive extraction of metabolite-derived LC/MS signals in metabolomics research.","journal":"Bioinformatics","year":"2012","volume":"28","number":"5","pages":"736–738","abstract":"Liquid chromatography-mass spectrometry (LC/MS) is a key technique in metabolomics. Since the efficient assignment of MS signals to true biological metabolites becomes feasible in combination with in vivo stable isotopic labelling, our aim was to provide a new software tool for this purpose.An algorithm and a program (MetExtract) have been developed to search for metabolites in in vivo labelled biological samples. The algorithm makes use of the chromatographic characteristics of the LC/MS data and detects MS peaks fulfilling the criteria of stable isotopic labelling. As a result of all calculations, the algorithm specifies a list of m/z values, the corresponding number of atoms of the labelling element (e.g. carbon) together with retention time and extracted adduct-, fragment- and polymer ions. Its function was evaluated using native (12)C- and uniformly (13)C-labelled standard substances.MetExtract is available free of charge and warranty at http://code.google.com/p/metextract/. Precompiled executables are available for Windows operating systems.rainer.schuhmacher@boku.ac.atSupplementary data are available at Bioinformatics online.","doi":"10.1093/bioinformatics/bts012","file":"BueschelEtAl_MetExtractSoftware_Bioinformatics_2012.pdf:2012/BueschelEtAl_MetExtractSoftware_Bioinformatics_2012.pdf:PDF","keywords":"TrACReview, Metabolic, LC-MS","owner":"fhufsky","pmid":"22238263","timestamp":"2012.03.30","bibtex":"@Article{bueschl12metextract,\n author = {Christoph Bueschl and Bernhard Kluger and Franz Berthiller and Gerald Lirk and Stephan Winkler and Rudolf Krska and Rainer Schuhmacher},\n title = {{MetExtract}: A new software tool for the automated comprehensive extraction of metabolite-derived {LC/MS} signals in metabolomics research.},\n journal = {Bioinformatics},\n year = {2012},\n volume = {28},\n number = {5},\n pages = {736--738},\n abstract = {Liquid chromatography-mass spectrometry (LC/MS) is a key technique in metabolomics. Since the efficient assignment of MS signals to true biological metabolites becomes feasible in combination with in vivo stable isotopic labelling, our aim was to provide a new software tool for this purpose.An algorithm and a program (MetExtract) have been developed to search for metabolites in in vivo labelled biological samples. The algorithm makes use of the chromatographic characteristics of the LC/MS data and detects MS peaks fulfilling the criteria of stable isotopic labelling. As a result of all calculations, the algorithm specifies a list of m/z values, the corresponding number of atoms of the labelling element (e.g. carbon) together with retention time and extracted adduct-, fragment- and polymer ions. Its function was evaluated using native (12)C- and uniformly (13)C-labelled standard substances.MetExtract is available free of charge and warranty at http://code.google.com/p/metextract/. Precompiled executables are available for Windows operating systems.rainer.schuhmacher@boku.ac.atSupplementary data are available at Bioinformatics online.},\n doi = {10.1093/bioinformatics/bts012},\n file = {BueschelEtAl_MetExtractSoftware_Bioinformatics_2012.pdf:2012/BueschelEtAl_MetExtractSoftware_Bioinformatics_2012.pdf:PDF},\n keywords = {TrACReview, Metabolic, LC-MS},\n owner = {fhufsky},\n pmid = {22238263},\n timestamp = {2012.03.30},\n}\n\n","author_short":["Bueschl, C.","Kluger, B.","Berthiller, F.","Lirk, G.","Winkler, S.","Krska, R.","Schuhmacher, R."],"key":"bueschl12metextract","id":"bueschl12metextract","bibbaseid":"bueschl-kluger-berthiller-lirk-winkler-krska-schuhmacher-metextractanewsoftwaretoolfortheautomatedcomprehensiveextractionofmetabolitederivedlcmssignalsinmetabolomicsresearch-2012","role":"author","urls":{},"keyword":["TrACReview","Metabolic","LC-MS"],"metadata":{"authorlinks":{}}},"bibtype":"article","biburl":"https://git.bio.informatik.uni-jena.de/fleisch/literature/raw/master/group-literature.bib","creationDate":"2019-11-19T16:50:41.689Z","downloads":0,"keywords":["tracreview","metabolic","lc-ms"],"search_terms":["metextract","new","software","tool","automated","comprehensive","extraction","metabolite","derived","signals","metabolomics","research","bueschl","kluger","berthiller","lirk","winkler","krska","schuhmacher"],"title":"MetExtract: A new software tool for the automated comprehensive extraction of metabolite-derived LC/MS signals in metabolomics research.","year":2012,"dataSources":["C5FtkvWWggFfMJTFX"]}