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

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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Bibliographic Details
Main Authors: Mah, Wern Huay, Ahmad Nazuan, Nadzran Hafiy, Yeap, Wei Sheung, Fakharudin, Farah Hasyeena, Faye, Ibrahima, Wilfred, Cecilia Devi
Format: Article
Language:English
Published: Académie des sciences 2022-02-01
Series:Comptes Rendus. Chimie
Subjects:
NMR predictors
Root mean square deviation
Mean absolute percentage error
One-way ANOVA analysis
Tukey’s honestly significant difference
$t$-test
Online Access:https://comptes-rendus.academie-sciences.fr/chimie/articles/10.5802/crchim.156/

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