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Record W3012865474 · doi:10.1021/acs.joc.0c00216

Reaction Cycling for Kinetic Analysis in Flow

2020· article· en· W3012865474 on OpenAlexafffund
Ryan J. Sullivan, Stephen G. Newman

Bibliographic record

VenueThe Journal of Organic Chemistry · 2020
Typearticle
Languageen
FieldEngineering
TopicInnovative Microfluidic and Catalytic Techniques Innovation
Canadian institutionsUniversity of Ottawa
FundersNatural Sciences and Engineering Research Council of CanadaCanada Research ChairsUniversity of Ottawa
KeywordsFlow chemistryMicroreactorChemistryKinetic energyResidence time (fluid dynamics)Flow (mathematics)Batch reactorProcess engineeringThermodynamicsCatalysisOrganic chemistryMechanicsEngineering

Abstract

fetched live from OpenAlex

A reactor capable of efficiently collecting kinetic data in flow is presented. Conversion over time data is obtained by cycling a discrete reaction slug back and forth between two residence coils, with analysis performed each time the solution is passed between the two. In contrast to a traditional steady-state continuous flow system, which requires upward of 5× the total reaction time to obtain reaction progress data, this design achieves much higher efficiency by collecting all data during a single reaction. In combination with minimal material consumption (reactions performed in 300 μL slugs), this represents an improvement in efficiency for typical kinetic experimentation in batch as well. Application to kinetic analysis of a wide variety of transformations (acylation, S N Ar, silylation, solvolysis, Pd catalyzed C–S cross-coupling and cycloadditions) is demonstrated, highlighting both the versatility of the reactor and the benefits of performing kinetic analysis as a routine part of reaction optimization/development. Extension to the monitoring of multiple reactions simultaneously is also realized by operating the reactor with multiple reaction slugs at the same time.

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)0.002
metaresearch head score (Gemma)0.003
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: none
Teacher disagreement score0.013
Threshold uncertainty score0.044

Distilled classifier scores by category (both heads)

CategoryCodexGemma
Metaresearch0.0020.003
Meta-epidemiology (narrow)0.0020.001
Meta-epidemiology (broad)0.0020.001
Bibliometrics0.0010.001
Science and technology studies0.0010.001
Scholarly communication0.0010.001
Open science0.0020.001
Research integrity0.0010.003
Insufficient payload (model declined to judge)0.0130.004

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 head0.012
GPT teacher head0.226
Teacher spread0.214 · 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

Citations16
Published2020
Admission routes2
Has abstractyes

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Same venueThe Journal of Organic ChemistrySame topicInnovative Microfluidic and Catalytic Techniques InnovationFrench-language works237,207