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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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Académie des sciences
2022-02-01
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| Series: | Comptes Rendus. Chimie |
| Subjects: | |
| Online Access: | https://comptes-rendus.academie-sciences.fr/chimie/articles/10.5802/crchim.156/ |
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