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*   Advantages of Classification Methods in the Mass Frontier System
In contrast to statistical software packages, the Mass Frontier system applies classification methods directly to mass spectral data. All preprocessing procedures, which are essential to using classification methods, are automatic. This built-in process ensures that you use classification methods correctly, even if you have minimal knowledge of the multivariate statistic.
The primary goal of spectral classification is to find a correlation between the properties of compounds and their mass spectra. Because physical and chemical properties and biological activities of chemical compounds are to a large extent a function of molecular structure, the results of classification analysis reflect structural features that are determined by fragmentation ions appearing in a mass spectrum. The important advantage of classification methods is that you do not need a detailed knowledge of the complex spectra-structure relationship to get satisfactory results. Classification strategy in this application is based on graphical presentation of the results, which you can easily view on the screen (see Working in the Spectra Projector Window).


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Related Topics:
  Classification Methods Background
  Spectra Classification Methods
  Organizing Spectra
  Working in the Spectra Classifier Module
  Example Workflow
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