Deciding which is the best 1H NMR predictor for organic compounds using statistical tools

• Main Authors: Mah, W.H., Nazuan, N.H.A., Yeap, W.S., Fakharudin, F.H., Faye, I., Wilfred, C.D.
• Format: Article
• Published: Academie des sciences 2022
• 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/
• Institution: Universiti Teknologi Petronas

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...