Journal of Chemical Software
Online ISSN : 1883-8359
Print ISSN : 0918-0761
ISSN-L : 0918-0761
Development of a Quality Control System for 1H-NMR Spectral Databases
Hideyuki MASUI
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2001 Volume 7 Issue 2 Pages 65-78

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Abstract

A quality control system has been developed for the purpose of the improvement of the quality of 1H-NMR spectral databases. The system, SpecQC, compares the data of a compound in the database with the predicted 1H-NMR chemical shifts for the compound using a knowledge base and verifies the quality of the data. The SpecQC system is able to evaluate a large number of data in the database in a batch mode and to divide them into three classes according to quality. It makes it easy to recognize erroneous data and to maintain a high quality database by means of modification.

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© 2001 by the Chemical Software Society of Japan
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