TY  - JOUR
A1  - Ahmed, Zeeshan
A1  - Zeeshan, Saman
A1  - Huber, Claudia
A1  - Hensel, Michael
A1  - Schomburg, Dietmar
A1  - Münch, Richard
A1  - Eylert, Eva
A1  - Eisenreich, Wolfgang
A1  - Dandekar, Thomas
T1  - ‘Isotopo’ a database application for facile analysis and management of mass isotopomer data
T2  - Database
N2  - The composition of stable-isotope labelled isotopologues/isotopomers in metabolic products can be measured by mass spectrometry and supports the analysis of pathways and fluxes. As a prerequisite, the original mass spectra have to be processed, managed and stored to rapidly calculate, analyse and compare isotopomer enrichments to study, for instance, bacterial metabolism in infection. For such applications, we provide here the database application ‘Isotopo’. This software package includes (i) a database to store and process isotopomer data, (ii) a parser to upload and translate different data formats for such data and (iii) an improved application to process and convert signal intensities from mass spectra of \(^{13}C\)-labelled metabolites such as tertbutyldimethylsilyl-derivatives of amino acids. Relative mass intensities and isotopomer distributions are calculated applying a partial least square method with iterative refinement for high precision data. The data output includes formats such as graphs for overall enrichments in amino acids. The package is user-friendly for easy and robust data management of multiple experiments.
KW  - stable-isotope
Y1  - 2014
UR  - https://opus.bibliothek.uni-wuerzburg.de/frontdoor/index/index/docId/12010
UR  - https://nbn-resolving.org/urn:nbn:de:bvb:20-opus-120102
VL  - 2014
IS  - bau077
ER  -