Software for high-throughput, accurate quantification of mass isotopomer distributions from LC-MS data for metabolic flux analysis

摘要

We have developed software automating most of routine data processing tasks in mass spectrometry isotope tracing experiments. Software capabilities have been demonstrated in a pilot flux analysis experiment. The software is applicable both for isotope tracing experiments and label free metabolomics. Some features of the developed workflow, including the AMRT library analysis, may be useful to expedite routine tasks of many laboratories working with targeted metabolomics. There is still room for improvements in algorithms, particularly for chromatographic peak detection.