Deciding which is the best ${}^1\protect \text{H}$ NMR predictor for organic compounds using statistical tools

${}^1\text{H}$ 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...

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Autori principali:	Mah, Wern Huay, Ahmad Nazuan, Nadzran Hafiy, Yeap, Wei Sheung, Fakharudin, Farah Hasyeena, Faye, Ibrahima, Wilfred, Cecilia Devi
Natura:	Artigo
Lingua:	Inglês
Pubblicazione:	Académie des sciences 2022-02-01
Serie:	Comptes Rendus. Chimie
Soggetti:	NMR predictors Root mean square deviation Mean absolute percentage error One-way ANOVA analysis Tukey’s honestly significant difference $t$-test
Accesso online:	https://comptes-rendus.academie-sciences.fr/chimie/articles/10.5802/crchim.156/
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