SpecInfo—A multidimensional spectroscopic interpretation system |
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Authors: | Wolfgang Bremser Michael Grzonka |
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Affiliation: | (1) Rheinische Olefinwerke GmbH, Laboratorium-RTL, D-W-5047 Wesseling, Federal Republic of Germany;(2) Chemical Concepts, Gesellschaft für Chemie-Informationssysteme mbH, P. O. Box 10 02 02, D-W-6940 Weinheim, Federal Republic of Germany |
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Abstract: | Formerly developed inside the BASF company for inhouse use, Spec-Info is now available to the public due to a project of the German Federal Ministry of Research and Technology (BMFT). The system is meant as a supporting tool for interpreting spectroscopists elucidating the structure of chemical compounds. SpecInfo supports the synergistic use of NMR-, IR- and MS-spectra for the correlation between structure and spectral patterns, based on a large spectroscopic databank. Additionally, statistical evaluations on this database are used to link spectral patterns to (sub-) structures responsible for these patterns. |
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Keywords: | spectroscopic database expert system spectroscopy laboratory automation computer aided spectra interpretation |
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