Chinese Journal of Magnetic Resonance ›› 2000, Vol. 17 ›› Issue (6): 455-460.

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A COMPUTER PROGRAM FOR THE PREDICTION OF 13C NMR CHEMICAL SHIFTS OF SATURATED ALDEHYDES AND KETONES

LI Ping-ding1, HU Jian-qiang2, HAO Jun-feng2, XU Lu2   

  1. 1. Taiyuan University of Technology, Department of Electronic Engineering, Taiyuan 030024;
    2. Changchun Institute of Applied Chemistry, The Chinese Academy of Sciences, Changchun 130022
  • Received:2000-08-09 Revised:2000-10-09 Published:2000-12-05 Online:2018-01-11

Abstract: A computer program for the prediction of 13C NMR chemical shifts of saturated aldehydes and ketones is developed. The topological, geological, and electronic descriptors are generated. The variable selection by using leaps-and-bounds regression is performed. The regression coefficient R is 0.975, and the RMS of cross-validation is 1.27.

Key words: Prediction of 13C NMR chemical shifts, Saturated aldehydes and ketones, Leaps-and-bounds regression

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