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Record W4312524841 · doi:10.56530/lcgc.na.yz5865m1

What’s Your Workflow? Non-Targeted Analysis of Water Samples

2022· article· en· W4312524841 on OpenAlexfundno aff
Imma Ferrer

Bibliographic record

VenueLCGC North America · 2022
Typearticle
Languageen
FieldChemistry
TopicMass Spectrometry Techniques and Applications
Canadian institutionsnot available
FundersNational Institutes of HealthUniversity of British Columbia
KeywordsWorkflowCategorizationComputer scienceFocus (optics)Workflow engineWorkflow technologyProcess (computing)Sample (material)Data scienceChromatographyChemistryDatabaseArtificial intelligence

Abstract

fetched live from OpenAlex

In recent years, there has been an effort to categorize how emerging contaminants are identified in water samples by liquid chromatography–mass spectrometry (LC–MS). This process is often referred to as a workflow, and it has been the focus of many talks and conference sessions around the world. Many scientists have looked to unify and generalize the workflow, but do we really need a generic workflow to identify a non-target in an environmental sample? Would the scientific method approach (applied to each individual problem to solve) be enough and reliable?

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)0.029
metaresearch head score (Gemma)0.042
Version: metacan-v3-hybrid-931329e0061cValidation status: machine_predicted_unvalidated
Candidate categoriesnone
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Not applicable · Consensus signal: none
GenreCandidate signal: Methods · Consensus signal: Methods
Teacher disagreement score0.029
Threshold uncertainty score0.151

Distilled classifier scores by category (both heads)

CategoryCodexGemma
Metaresearch0.0290.042
Meta-epidemiology (narrow)0.0030.001
Meta-epidemiology (broad)0.0030.003
Bibliometrics0.0040.002
Science and technology studies0.0030.002
Scholarly communication0.0100.009
Open science0.0040.004
Research integrity0.0030.005
Insufficient payload (model declined to judge)0.0180.038

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 head0.014
GPT teacher head0.252
Teacher spread0.238 · 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 designNot applicable
Domainnot available
GenreMethods

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

Citations0
Published2022
Admission routes1
Has abstractyes

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