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Record W3010307432 · doi:10.1021/acs.jpca.0c00623

Synchrotron-Based High Resolution Far-Infrared Spectroscopy of <i>trans</i>-Butadiene

2020· article· en· W3010307432 on OpenAlexaffabout
Marie‐Aline Martin‐Drumel, Jessica P. Porterfield, Manuel Goubet, Pierre Asselin, Robert Georges, P. Soulard, Matthew Nava, P. Bryan Changala, Brant Billinghurst, Olivier Pirali, Michael McCarthy, Joshua H. Baraban

Bibliographic record

VenueThe Journal of Physical Chemistry A · 2020
Typearticle
Languageen
FieldChemistry
TopicSpectroscopy and Laser Applications
Canadian institutionsCanadian Light Source (Canada)University of Saskatchewan
FundersAstrophysics Science DivisionDivision of Chemistry
KeywordsInfraredFar infraredSynchrotron radiationSynchrotronInfrared spectroscopyResolution (logic)Conformational isomerismSpectroscopyHigh resolutionPerturbation (astronomy)Near-infrared spectroscopyFourier transform infrared spectroscopyFourier transformChemistryPhysicsNuclear magnetic resonanceOpticsMoleculeAstronomyComputer science

Abstract

fetched live from OpenAlex

The high resolution far-infrared spectrum of trans -butadiene has been reinvestigated by Fourier-transform spectroscopy at two synchrotron radiation facilities, SOLEIL and the Canadian Light Source, at temperatures ranging from 50 to 340 K. Beyond the well-studied bands, two new fundamental bands lying below 1100 cm –1, ν 10 and ν 24, have been assigned using a combination of cross-correlation (ASAP software) and Loomis-Wood type (LWWa software) diagrams. While the ν 24 analysis was rather straightforward, ν 10 exhibits obvious signs of a strong perturbation, presumably owing to interaction with the dark ν 9 + ν 12 state. Effective rotational constants have been derived for both the v 10 = 1 and v 24 = 1 states. Since only one weak, infrared active fundamental band (ν 23 ) of trans -butadiene remains to be observed at high resolution in the far-infrared, searches for the elusive gauche conformer can now be undertaken with considerably greater confidence in the dense ro-vibrational spectrum of the trans form.

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)0.000
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 score0.026
Threshold uncertainty score0.805

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0000.000
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 science0.0010.000
Research integrity0.0000.001
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 head0.009
GPT teacher head0.239
Teacher spread0.230 · 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

Citations10
Published2020
Admission routes2
Has abstractyes

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