Development of a Quality Control System for 1H-NMR Spectral Databases

Hideyuki MASUI

Organic Synthesis Research Laboratory, Sumitomo Chemical Co., Ltd.
10-1 2-Chome, Tsukahara, Takatsuki, Osaka, 569-1093 Japan

(Received: July 19, 2000; Accepted for publication: August 14, 2000; Published on Web: November 16, 2000)

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.

Keywords: 1H-NMR spectra, Quality control, Database, Prediction, SpecQC

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