CalSpec 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.
CalSpec is free for academic users. Please sign in the license agreement in order to download.
CalSpec software module comprises of
Parameter: param.txt (Standard Elution time for the massspec analytes)
Configuration: out3D.mac
Executable: CalSpec.exe
User Manual
Example files: sample_input.csv, sample_output.csv
This work has been published in BioTechniques. Kindly use the following reference when you use the CalSpec module in your work.
Talwar P., Lengauer T., Wittmann C., Heinzle E.
A software tool for automated processing of 13C labeling data from mass spectrometric spectra.
BioTechniques, 35:1214-1215, 2003.
In case of any difficulty with the module, feel free to contact ptalwar@mpi-inf.mpg.de. We will be happy to hear from you.