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Computer‐aided evaluation of two‐dimensional multiple‐quantum, carbon shift correlation
Author(s) -
Egli Huldrych
Publication year - 1988
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260261012
Subject(s) - chemistry , quantum chemical , interpretation (philosophy) , chemical shift , carbon fibers , proton , quantum chemistry , carbon 13 , computer program , group (periodic table) , correlation , quantum , table (database) , computational chemistry , molecule , quantum mechanics , algorithm , organic chemistry , physics , computer science , mathematics , data mining , geometry , supramolecular chemistry , composite number , programming language , operating system
A computer program for the automated interpretation and data evaluation of two‐dimensional multiple‐quantum, carbon shift correlations is presented. The program handles the assignment of CH, CH 2 and CH 3 groups and diastereotopic CH A H B groups. The correlated chemical shifts for carbons and protons are listed in the computergenerated output table, together with a value for the multiple‐quantum splittings and signal intensities. Examples are given which demonstrate that the program produces lists of correlated chemical shifts for carbons and protons, together with the group assignment for solutions of pure compounds and for more demanding cases. Emphasis is paid on possible misinterpretations, and ways to overcome the problem by user interaction are shown.