CalSpec (Calculate Spectra) is a software module for fast processing of mass spectrometric data in 13C Metabolic Flux Analysis(MFA). Efficient MFA requires a straightforward approach that can be parallelized and automated for all steps involved. A time-consuming and error prone step in the whole procedure of MFA is the extraction of labeling patterns from mass spectrometric spectra. CalSpec for identification of amino acids TBDMS derivates, addresses this problem and provides a software module for automated identification of specified analytes in the MS spectrum, quantification of labeling patterns and estimation of the analyte peak quality.
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Talwar P, Wittmann C, Lengauer T, & Heinzle E (2003)
Software tool for automated processing of 13C labeling data from mass spectrometric spectra.