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Structure Elucidation

Structure elucidation using mass spectrometry is frequently the only means to find the structure of unknown compounds in low concentrations. Textbook interpretation requires not only knowledge but as much personal expertise as possible as well.

MassLib assists the expert optimally and offers to the beginner the chance to learn by doing quickly. This is possible due to the unique combination of similarity library searches (spectra, -fragments and neutral losses-, structures) and the most practical visualization tools.

1. Search of spectra:
  a) Fragment masses
     -> identical and similar
          spectra found
  b) Reranking for
        "similarity" or
     -> similar structures
          available in libraries
  c) Neutral loss masses
     -> complementary
          method to find
          structure parts
2. Draw a hypothetical
    structure and "separate"
    manually some bonds  to
    calculate fragment and
    neutral loss masses:
    -> The corresponding
         peaks of library hitlist
         and the "unknown"
        mass spectra get colour

Structure fragments colour enhance peaks in the spectrum
Fig. I-1: MassLib visualizes structure parts directly
       in the mass spectra of "unknown" and hitlists.

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