Using Deconvolution Software to Identify Unknown Compounds

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Many software packages for the qualitative and quantitative analysis of GC/MS data allow the operator to indicate the target compounds of interest and generate a report that includes the observed concentration of each target compound in the sample. Given the targeted nature of the analysis, additional (i.e. unexpected) compounds present in the sample are not identified, unless the operator attempts to identify unexpected peaks manually. Since this manual identification process relies on clean mass spectral data to produce good quality identification, it becomes problematic when the unexpected peak is co-eluted with another peak in the chromatogram.

In contrast to the traditional, manual method described above, Ion Signature Quantitative Deconvolution Software is able to automatically subtract the mass spectral contributions for each of the identified target compounds, thereby simplifying the original data, and search the NIST library to tentatively identify any residual chromatographic peaks. This identification is confirmed by setting the tentatively identified compound as a target compound and using Ion Signature’s innovative compound identification tools. The results of this analysis provide the analyst with more accurate and conclusive information about unidentified compounds in the sample. In this application note, we provide an example of Ion Signature’s ability to identify unexpected compounds in a VOC/SVOC sample.

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