<sup>1</sup>H NMR‐based method for the determination of complexation equilibrium parameters and chemical shifts in a hydrogen‐bonded system with dynamic composition
Bibliographic record
Abstract
Abstract A photoswitchable self‐complementary hydrogen bond system with an azoheteroaromatic backbone is presented. The trans‐isomer (T) is the most stable form designed to dimerize through 6 hydrogen bond interactions. The dimerization constant (KT·T) and the dimer structure in the solid state have been obtained by conventional methods. When the cis‐isomer (C) is generated through photoisomerization, the dynamics of the complex structures in solution change. The less stable cis‐isomer can engage in dimerization, and a trans‐cis complex may form with remaining trans‐isomer (whose concentration increases as cis‐trans thermal reversion takes place). A mathematical approach to calculate the trans‐cis complexation constant (KT·C) along with an estimation of the cis‐isomer dimerization constant (KC·C) from phenyl analogues allows a description of the species distribution in solution to be generated.
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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 | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.001 | 0.001 |
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".