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EDAS — MS Exploratory Data Analysis of Mass Spectra

  • W. Werther
  • K. Varmuza

Summary

EDAS-MS is a software-tool, developed for the mass spectroscopic part of the spectroscopic information system SPECINFO. EDAS-MS uses methods from multivariate statistics, especially linear mapping procedures belonging to the field of exploratory data analysis. It supports the chemist in the search for relationships between spectral features und substructures and can be a help to determine the chemical class membership of an unknown compound.

Essential parts of EDAS-MS are: Input routines for mass spectra, procedures for the generation of spectral features, scaling and feature selection methods, principal component analysis and similar mapping methods and statistical substructure analysis. The user interface supports interactive working with the two-dimensional representations of data including access to spectra and chemical structures.

Keywords

Primary Amine Feature Selection Method Exploratory Data Analysis Substructure Analysis Substructure Search 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Literature

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Copyright information

© Springer-Verlag Berlin Heidelberg 1990

Authors and Affiliations

  • W. Werther
    • 1
  • K. Varmuza
    • 1
  1. 1.Institute for General ChemistryTechnical University ViennaViennaAustria

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