MIDcor, an R-program for deciphering mass interferences in mass spectra of metabolites enriched in stable isotopesReportar como inadecuado

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* Corresponding author 1 Department of Biochemistry and Molecular Biology Barcelona, Spain 2 Associated Unit to Consejo Superior de Investigaciones Científicas - CSIC Barcelona, Spain 3 Department of Pediatrics Torrance, CA, USA

Abstract : AbstractBackgroundTracing stable isotopes, such as 13C using various mass spectrometry MS methods provides a valuable information necessary for the study of biochemical processes in cells. However, extracting such information requires special care, such as a correction for naturally occurring isotopes, or overlapping mass spectra of various components of the cell culture medium. Developing a method for a correction of overlapping peaks is the primary objective of this study.ResultsOur computer program-MIDcor free at https:-github.com-seliv55-mid correct written in the R programming language, corrects the raw MS spectra both for the naturally occurring isotopes and for the overlapping of peaks corresponding to various substances. To this end, the mass spectra of unlabeled metabolites measured in two media are necessary: in a minimal medium containing only derivatized metabolites and chemicals for derivatization, and in a complete cell incubated medium. The MIDcor program calculates the difference D between the theoretical and experimentally measured spectra of metabolites containing only the naturally occurring isotopes. The result of comparison of D in the two media determines a way of deciphering the true spectra. 1 If D in the complete medium is greater than that in the minimal medium in at least one peak, then unchanged D is subtracted from the raw spectra of the labeled metabolite. 2 If D does not depend on the medium, then the spectrum probably overlaps with a derivatized fragment of the same metabolite, and D is modified proportionally to the metabolite labeling. The program automatically reaches a decision regarding the way of correction. For some metabolites-fragments in the case 2 D was found to decrease when the tested substance was 13C labeled, and this isotopic effect also can be corrected automatically, if the user provides a measured spectrum of the substance in which the 13C labeling is known a priori.ConclusionUsing the developed program improves the reliability of stable isotope tracer data analysis.

Keywords : R-program Isotopic effect Computational analysis 13C labeling of metabolites Gas chromatography-mass spectrometry Correction of peaks overlapping

Autor: Vitaly Selivanov - Adrián Benito - Anibal Miranda - Esther Aguilar - Ibrahim Halil Polat - Josep Centelles - Anusha Jayaraman -

Fuente: https://hal.archives-ouvertes.fr/


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