Computer methods of analyzing mass spectral data center on three fundamental methodologies: library search techniques, expert system procedures and classification methods. In Mass Frontier classification methods have been introduced that close the triangle of computer oriented methods for interpreting mass spectral data. Classification is a powerful enhancement of library search and fragmentation prediction methods. The computer-oriented methods available in Mass Frontier complement each other, but are based on different principles. This provides possibilities for creating alternative strategies and enables responsible data interpretation.

In contrast to special statistical software packages Mass Frontier allows the direct application of the classification methods to mass spectral data. All pre-processing and data transformation procedures, which are essential for the utilization of classification methods, are carried out automatically. This ensures the classification methods can be used correctly even by those with no knowledge of the multivariate statistic.

Classification of Mass Spectra:

Mass Spectra Classification

Principal Component Analysis (PCA)

Self-Organizing Maps (SOM)

Fuzzy Clustering

Spectra Transformation

See also:

Classifying Mass Spectra