Modeling of <sup>13</sup>C NMR chemical shifts of benzene derivatives using the RC–PC–ANN method: A comparative study of original molecular descriptors and multivariate image analysis descriptors
Bibliographic record
Abstract
The primary goal of a quantitative structure–property relationship study is to identify a set of structurally based numerical descriptors that can be mathematically linked to a property of interest. In this work, two main groups of descriptors have been used to predict 13C NMR chemical shifts of ipso, ortho, meta, and para positions in a series of 113 monosubstituted benzenes. First, two groups of descriptors — original molecular descriptors (constitutional, topological, electronic, and geometrical) and multivariate image analysis (MIA) descriptors — were calculated. Then, calculated descriptors were subjected to principal component analysis and the most significant principal components were extracted. Finally, more correlated principal components were used as inputs of artificial neural networks. The results obtained using the rank correlation–principal component–artificial neural network (RC–PC–ANN) modeling method show high ability to predict 13C NMR chemical shifts. Also, comparison of the results indicates that MIA descriptors show better ability to predict 13C NMR chemical shifts than the original molecular descriptors.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".