Mass Frontier incorporates a novel automated system for detecting chromatographic components in complex GC/MS or LC/MS runs and extracting mass spectral signals from closely coeluting components (deconvolution). Individual mass spectra or spectral trees obtained after deconvolution can be searched in libraries or classified using Principal Component Analysis and Neural Networks.

This system involves the combined use of the following procedures:

1. Noise examination, signal filtering and smoothing.

2. Baseline definition and demarcation of chromatographic peaks.

3. Background scan determination and background subtraction.

4. Component candidate detection and model ion selection (m/z).

5. Correlation of model ion profiles and component confirmation or rejection.

6. Spikes elimination.

7. Calculation of exact component retention time.

8. Spectra deconvolution using linear algebra.

The Components Detection and Spectra Deconvolution system works fully automatically. The system is designed for broad types of chromatographic runs, for both GC/MS,  LC/MS and GC/LC/MSn analyses, for clean and nosy signals, and for simple and for more complex chromatograms. However, some parameter changes may be needed to optimize the system for specific applications. This automated procedure is designed for small and medium size organic compounds and should not be used for the processing of proteins, peptides, oligonucleotides, or other biomolecules.

To start automated component detection and the spectra deconvolution procedure:

• Click on the Components Detection and Spectra Deconvolution button .

When the parameters setup dialog window appears, change the settings if required, and then click the OK button.