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

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...

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Bibliographic Details
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/
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Institution: Universiti Teknologi Petronas

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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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