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Record W4281741996 · doi:10.1002/jms.4868

Probing the pyrolysis of methyl formate in the dilute gas phase by synchrotron radiation and theory

2022· article· en· W4281741996 on OpenAlexafffund
Bethany Lowe, Alejandro L. Cardona, Juana Salas, András Bödi, Maxi A. Burgos Paci, P. Mayer

Bibliographic record

VenueJournal of Mass Spectrometry · 2022
Typearticle
Languageen
FieldEarth and Planetary Sciences
TopicAtmospheric chemistry and aerosols
Canadian institutionsUniversity of Ottawa
FundersNatural Sciences and Engineering Research Council of CanadaMinisterio de Ciencia y Tecnología, Gobierno de la Provincia de CórdobaMinisterio de Ciencia, Tecnología e Innovación ProductivaConsejo Nacional de Investigaciones Científicas y Técnicas
KeywordsChemistryMethyl formateDissociation (chemistry)FormatePyrolysisThermal decompositionPhotochemistryDensity functional theoryPhysical chemistryMethanolAnalytical Chemistry (journal)Computational chemistryOrganic chemistryCatalysis

Abstract

fetched live from OpenAlex

Abstract The thermal dissociation of the atmospheric constituent methyl formate was probed by coupling pyrolysis with imaging photoelectron photoion coincidence spectroscopy (iPEPICO) using synchrotron VUV radiation at the Swiss Light Source (SLS). iPEPICO allows threshold photoelectron spectra to be obtained for pyrolysis products, distinguishing isomers and separating ionic and neutral dissociation pathways. In this work, the pyrolysis products of dilute methyl formate, CH 3 OC(O)H, were elucidated to be CH 3 OH + CO, 2 CH 2 O and CH 4 + CO 2 as in part distinct from the dissociation of the radical cation (CH 3 OH +• + CO and CH 2 OH + + HCO). Density functional theory, CCSD(T), and CBS‐QB3 calculations were used to describe the experimentally observed reaction mechanisms, and the thermal decomposition kinetics and the competition between the reaction channels are addressed in a statistical model. One result of the theoretical model is that CH 2 O formation was predicted to come directly from methyl formate at temperatures below 1200 K, while above 1800 K, it is formed primarily from the thermal decomposition of methanol.

Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.

How this classification was reachedexpand

Full frame distilled prediction

Teacher imitation

Not calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.

metaresearch head score (Codex)0.002
metaresearch head score (Gemma)0.000
Version: codex-gemma-dda1882f352aValidation status: machine_predicted_unvalidated
Candidate categoriesnone
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Bench or experimental · Consensus signal: Bench or experimental
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.216
Threshold uncertainty score0.970

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0020.000
Meta-epidemiology (narrow)0.0000.000
Meta-epidemiology (broad)0.0000.000
Bibliometrics0.0000.000
Science and technology studies0.0000.000
Scholarly communication0.0000.000
Open science0.0000.000
Research integrity0.0000.000
Insufficient payload (model declined to judge)0.0010.000

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.

Opus teacher head0.006
GPT teacher head0.216
Teacher spread0.210 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it

Classification

machine, unvalidated

Machine predicted; a candidate call from one teacher head, not a consensus.

The models applied no category: nothing in the taxonomy fit this work.
Study designBench or experimental
Domainnot available
GenreEmpirical

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".

Quick stats

Citations11
Published2022
Admission routes2
Has abstractyes

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