A methodology for automated comparative analysis of metabolite profiling data

Software tools for comparative analysis of metabolite profiling chromatograms have been developed. They include methods for manual and automated correction of retention times and responses by means of corresponding standards. This allows transfer of normalized datasets into databases and, eventually, automated comparison of chromatograms. Chromatogram comparison is based on a univariate peak-by-peak approach using peak heights/areas and corresponding retention times or detector responses and corresponding time points. Tools were developed for comparing single chromatograms to each other. Comparison of multiple chromatograms was achieved by the use of theoretical chromatographic data or theoretical chromatograms calculated from databases as comparators. Results of data analysis may be summarized in graphic as well as in tabular reports listing the number of additional peaks and the magnitudes of (statistically significant) differences.