Deciding which is the best 1H NMR predictor for organic compounds using statistical tools
1H NMR chemical shifts for 30 organic compounds (396 data points) were predicted using four NMR predictor software and compared with the experimental data from SDBS. The NMR predictors involved were MestReNova, ChemDraw, NMRShiftDB and ACD Workbook Suite. Root mean square deviation (RMSD) and mean a...
| Main Authors: | Mah, W.H., Nazuan, N.H.A., Yeap, W.S., Fakharudin, F.H., Faye, I., Wilfred, C.D. |
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| Format: | Article |
| Institution: | Universiti Teknologi Petronas |
| Record Id / ISBN-0: | utp-eprints.32367 / |
| Published: |
Academie des sciences
2022
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| Online Access: |
https://www.scopus.com/inward/record.uri?eid=2-s2.0-85126594463&doi=10.5802%2fcrchim.156&partnerID=40&md5=b54c7530b581913bdd992c34800c001e http://eprints.utp.edu.my/32367/ |
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