Structure–Spectrum Correlations and Computer-Assisted Structure Elucidation

Research output: Chapter in Book/Report/Conference proceedingChapter


This chapter explains both methods for spectra simulation from the molecular structure and for structure elucidation from spectroscopic data. The peak data are transformed into a set of spectral features, and the chemical structures are encoded into molecular descriptors. Several techniques and computer programs have been proposed under the generic name computer‐assisted structure elucidation (CASE) for the proposal of a structure by the use of rule‐based systems, which require a technique for assembling a complete structure from sub‐structure fragments that have been predicted. NMR spectroscopy is probably the single most powerful technique for the confirmation of structural identity and for structure elucidation of unknown compounds. In contrast to infrared (IR) and NMR spectroscopies, the principle of mass spectrometry (MS) is based on decomposition and reactions of organic molecules on their way from the ion source to the detector.
Original languageEnglish
Title of host publicationApplied Chemoinformatics: Achievements and Future Opportunities
EditorsJ. Gasteiger, T. Engel
ISBN (Electronic)9783527806539
ISBN (Print)9783527342013
Publication statusPublished - 2018


  • computer‐assisted structure elucidation
  • infrared spectra
  • mass spectra
  • molecular descriptors
  • NMR spectra
  • structure‐spectrum correlations


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