13C NMR chemical shift prediction of diverse chemical compounds. Issue 7 (3rd July 2019)
- Record Type:
- Journal Article
- Title:
- 13C NMR chemical shift prediction of diverse chemical compounds. Issue 7 (3rd July 2019)
- Main Title:
- 13C NMR chemical shift prediction of diverse chemical compounds
- Authors:
- Xia, Y.
Zhang, H. - Abstract:
- ABSTRACT: Selection of key descriptors is very important in QSPR analysis. Presence of noise in the subset of descriptors reduces the quality of predictions. A complete set is considered as perfect when it does not include irrelevant or redundant elements. This paper reports complete sets of descriptors used to develop QSPR models for 1786 13 C NMR chemical shifts ( δ C parameters) of carbon atoms in 125 diverse chemical compounds. PBE1PBE/6-311G(2d, 2p) and B3LYP/6-31G(d) basis sets were used for quantum chemistry calculations after the molecular structures were optimized with semi-empirical AM1 and B3LYP/6-31G(d). The two complete sets consisting of magnetic shielding elements ( σ XX, σ YY, σ ZZ ) and the chemical shift principal values ( σ 11, σ 22, σ 33 ) were used as the inputs for support vector machine (SVM) models of δ C parameters. The four SVM models obtained have the mean root mean square ( rms ) errors of about 4.5–4.6 ppm. The results suggest that SVM models are accurate and acceptable compared with previous models, although our models are based on a relatively large set of compounds. Our approach is valuable in the selection of important descriptors for QSPR studies of δ C parameters.
- Is Part Of:
- SAR and QSAR in environmental research. Volume 30:Issue 7(2019)
- Journal:
- SAR and QSAR in environmental research
- Issue:
- Volume 30:Issue 7(2019)
- Issue Display:
- Volume 30, Issue 7 (2019)
- Year:
- 2019
- Volume:
- 30
- Issue:
- 7
- Issue Sort Value:
- 2019-0030-0007-0000
- Page Start:
- 477
- Page End:
- 490
- Publication Date:
- 2019-07-03
- Subjects:
- 13C NMR chemical shifts -- DFT -- complete set of descriptors -- genetic algorithm -- MLR -- SVM
Structure-activity relationships (Biochemistry) -- Periodicals
QSAR (Biochemistry) -- Periodicals
572.4 - Journal URLs:
- http://www.tandfonline.com/toc/gsar20/current ↗
http://www.tandfonline.com/ ↗ - DOI:
- 10.1080/1062936X.2019.1619621 ↗
- Languages:
- English
- ISSNs:
- 1062-936X
- Deposit Type:
- Legaldeposit
- View Content:
- Available online (eLD content is only available in our Reading Rooms) ↗
- Physical Locations:
- British Library DSC - 8075.965500
British Library DSC - BLDSS-3PM
British Library HMNTS - ELD Digital store - Ingest File:
- 10993.xml