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Computer-assisted structure elucidation

Strukturaufklärung mit Computer-Hilfe

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Fresenius' Zeitschrift für analytische Chemie Aims and scope Submit manuscript

Zusammenfassung

Ein in Entwicklung befindliches Computer-Modell („program CASE“) wird beschrieben, das hauptsächlich folgende drei Aufgaben erfüllt: Zuordnung der chemischen und spektralen Eigenschaften einer Verbindung unbekannter Struktur zu ihren strukturellen Bedeutungen; Aufstellung aller Strukturen, die mit den gefundenen Eigenschaften im Einklang stehen; Einordnung dieser Strukturen je nach Übereinstimmung mit den vorhergesagten und gefundenen Parametern. Der derzeitige Entwicklungsstand des Programms wird erläutert und die Anwendung diskutiert.

Summary

Program CASE, an evolving computer model of the structure elucidation process, treats three major tasks: reduction of the chemical and spectral properties of a compound of unknown structure to their structural implications, generation of all complete molecular structures compatible with the structural features identified, and ranking these structures on the basis of the degree of fit between predicted and observed spectral properties. The current program status is described and program application is illustrated.

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Author information

Authors and Affiliations

  1. Department of Chemistry, Arizona State University, 85287, Tempe, Arizona, USA

    Morton E. Munk

  2. Research Laboratories, B82, Kodak Park, 14650, Rochester, New York, USA

    Craig A. Shelley

  3. Merck, Sharp & Dohme Research Laboratories, P.O. Box 2000, 07065, Rahway, New Jersey, USA

    Hugh B. Woodruff

  4. Department of Chemistry, University of California, 94720, Berkeley, California, USA

    Mark O. Trulson

Authors
  1. Morton E. Munk
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  2. Craig A. Shelley
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  3. Hugh B. Woodruff
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  4. Mark O. Trulson
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Munk, M.E., Shelley, C.A., Woodruff, H.B. et al. Computer-assisted structure elucidation. Z. Anal. Chem. 313, 473–479 (1982). https://doi.org/10.1007/BF00483534

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  • DOI: https://doi.org/10.1007/BF00483534

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