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Record W4387588289 · doi:10.1039/d3sc04082h

Illuminating milling mechanochemistry by tandem real-time fluorescence emission and Raman spectroscopy monitoring

2023· article· en· W4387588289 on OpenAlexafffund
Patrick Julien, Mihails Arhangelskis, Luzia S. Germann, Martin Etter, Robert E. Dinnebier, Andrew J. Morris, Tomislav Friščić

Bibliographic record

VenueChemical Science · 2023
Typearticle
Languageen
FieldChemistry
TopicCrystallography and molecular interactions
Canadian institutionsRoyal Military College of CanadaMcGill University
FundersDeutsches Elektronen-SynchrotronNatural Sciences and Engineering Research Council of CanadaNarodowe Centrum NaukiEngineering and Physical Sciences Research CouncilLeverhulme TrustSchweizerischer Nationalfonds zur Förderung der Wissenschaftlichen ForschungUniversity of BirminghamWestern Canada Research GridCompute CanadaNational Science FoundationGovernment of CanadaMcGill University
KeywordsMechanochemistryRaman spectroscopyTandemFluorescenceDensity functional theorySpectroscopyIn situAnalytical Chemistry (journal)Materials scienceFluorescence spectroscopyChemistryPhotochemistryNanotechnologyComputational chemistryOpticsEnvironmental chemistryOrganic chemistryPhysics

Abstract

fetched live from OpenAlex

We demonstrate a tandem spectroscopic method for in situ monitoring of mechanochemical reactions by fluorescence emission and Raman spectroscopy, accompanied by periodic time-dependent density-functional theory (TD-DFT) modelling.

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 machine prediction

Teacher imitation

Not 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.

metaresearch head score (Codex)0.000
metaresearch head score (Gemma)0.000
Version: metacan-v3-hybrid-931329e0061cValidation 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 score0.001
Threshold uncertainty score0.005

Distilled classifier scores by category (both heads)

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 head0.008
GPT teacher head0.264
Teacher spread0.256 · 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 source (direct Gemma or distilled Codex), 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

Citations18
Published2023
Admission routes2
Has abstractyes

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