Bibliographic record
Abstract
Formates are a class of organic molecules emitted into the atmosphere from fuel additives and industrial solvents. Formate-derived esters can undergo a vast range of chemical reactions in the atmosphere, most of which are initiated by oxidation by hydroxyl radicals. One potential reaction upon their interaction with atmospheric water is proton transfer to form protonated formates. The goal of the present work is to explore the dissociation of these protonated species and thus their possible atmospheric fate. Tandem mass spectrometry was employed to study the unimolecular dissociation of the protonated forms of methyl- ( 1 ), ethyl- ( 2 ), isopropyl- ( 3 ), tert -butyl- ( 4 ), and phenylformate ( 5 ). 1 and 2 lose CO as a common fragmentation product, forming a protonated alcohol, and 2 also generates neutral ethanol (forming protonated CO). 3 and 4 readily lose the stable isopropyl and tert -butyl radicals as well as neutral alkenes propene and isobutene. Methanol loss is also observed from both ions. 5 exhibits both phenyl radical loss (similar to 3 and 4 ) and CO loss (like 1 and 2 ). Density functional theory was used to explore the observed minimum energy reaction pathways for each ion, and CBS-QB3 single-point energy calculations provided reliable energetics.
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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) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.002 | 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".