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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| Format: | Article |
| Language: | English |
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Académie des sciences
2022-02-01
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| Series: | Comptes Rendus. Chimie |
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| Online Access: | https://comptes-rendus.academie-sciences.fr/chimie/articles/10.5802/crchim.156/ |
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| author | Mah, Wern Huay Ahmad Nazuan, Nadzran Hafiy Yeap, Wei Sheung Fakharudin, Farah Hasyeena Faye, Ibrahima Wilfred, Cecilia Devi |
| author_facet | Mah, Wern Huay Ahmad Nazuan, Nadzran Hafiy Yeap, Wei Sheung Fakharudin, Farah Hasyeena Faye, Ibrahima Wilfred, Cecilia Devi |
| author_sort | Mah, Wern Huay |
| collection | DOAJ |
| description | ${}^1\text{H}$ 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) and mean absolute percentage error (MAPE) were calculated from the data obtained. One-way analysis of variance (ANOVA), Tukey’s honestly significant difference (HSD) and $t$-test were carried out to analyse the statistical significance of the differences between the predictors. The results from the statistical analysis were used to predict chemical shifts of three organic compounds. |
| format | Article |
| id | doaj-art-5adebc2b210843478ea8b91e539efd50 |
| institution | Kabale University |
| issn | 1878-1543 |
| language | English |
| publishDate | 2022-02-01 |
| publisher | Académie des sciences |
| record_format | Article |
| series | Comptes Rendus. Chimie |
| spelling | doaj-art-5adebc2b210843478ea8b91e539efd502025-02-07T13:31:13ZengAcadémie des sciencesComptes Rendus. Chimie1878-15432022-02-0125G1839510.5802/crchim.15610.5802/crchim.156Deciding which is the best ${}^1\protect \text{H}$ NMR predictor for organic compounds using statistical toolsMah, Wern Huay0Ahmad Nazuan, Nadzran Hafiy1Yeap, Wei Sheung2Fakharudin, Farah Hasyeena3Faye, Ibrahima4https://orcid.org/0000-0001-7777-1119Wilfred, Cecilia Devi5https://orcid.org/0000-0001-6554-6993Fundamental and Applied Sciences, Universiti Teknologi PETRONAS, 32610 Bandar Sri Iskandar, Perak, MalaysiaFundamental and Applied Sciences, Universiti Teknologi PETRONAS, 32610 Bandar Sri Iskandar, Perak, MalaysiaFundamental and Applied Sciences, Universiti Teknologi PETRONAS, 32610 Bandar Sri Iskandar, Perak, MalaysiaFundamental and Applied Sciences, Universiti Teknologi PETRONAS, 32610 Bandar Sri Iskandar, Perak, MalaysiaFundamental and Applied Sciences, Universiti Teknologi PETRONAS, 32610 Bandar Sri Iskandar, Perak, MalaysiaFundamental and Applied Sciences, Universiti Teknologi PETRONAS, 32610 Bandar Sri Iskandar, Perak, Malaysia${}^1\text{H}$ 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) and mean absolute percentage error (MAPE) were calculated from the data obtained. One-way analysis of variance (ANOVA), Tukey’s honestly significant difference (HSD) and $t$-test were carried out to analyse the statistical significance of the differences between the predictors. The results from the statistical analysis were used to predict chemical shifts of three organic compounds.https://comptes-rendus.academie-sciences.fr/chimie/articles/10.5802/crchim.156/NMR predictorsRoot mean square deviationMean absolute percentage errorOne-way ANOVA analysisTukey’s honestly significant difference$t$-test |
| spellingShingle | Mah, Wern Huay Ahmad Nazuan, Nadzran Hafiy Yeap, Wei Sheung Fakharudin, Farah Hasyeena Faye, Ibrahima Wilfred, Cecilia Devi Deciding which is the best ${}^1\protect \text{H}$ NMR predictor for organic compounds using statistical tools Comptes Rendus. Chimie NMR predictors Root mean square deviation Mean absolute percentage error One-way ANOVA analysis Tukey’s honestly significant difference $t$-test |
| title | Deciding which is the best ${}^1\protect \text{H}$ NMR predictor for organic compounds using statistical tools |
| title_full | Deciding which is the best ${}^1\protect \text{H}$ NMR predictor for organic compounds using statistical tools |
| title_fullStr | Deciding which is the best ${}^1\protect \text{H}$ NMR predictor for organic compounds using statistical tools |
| title_full_unstemmed | Deciding which is the best ${}^1\protect \text{H}$ NMR predictor for organic compounds using statistical tools |
| title_short | Deciding which is the best ${}^1\protect \text{H}$ NMR predictor for organic compounds using statistical tools |
| title_sort | deciding which is the best 1 protect text h nmr predictor for organic compounds using statistical tools |
| topic | NMR predictors Root mean square deviation Mean absolute percentage error One-way ANOVA analysis Tukey’s honestly significant difference $t$-test |
| url | https://comptes-rendus.academie-sciences.fr/chimie/articles/10.5802/crchim.156/ |
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