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Record W7140438397 · doi:10.1333/s00897202896a

One-Dimensional Cluster Analysis and its Application to Chemistry

2020· article· en· W7140438397 on OpenAlexaff
Cory C. Pye

Bibliographic record

VenueThe Chemical Educator · 2020
Typearticle
Languageen
FieldChemistry
TopicMolecular Spectroscopy and Structure
Canadian institutionsSaint Mary's University
Fundersnot available
KeywordsCluster (spacecraft)Spectral lineNMR spectra databaseCluster analysisQuantum numberQuantum chemistrySpectrum (functional analysis)Microwave

Abstract

fetched live from OpenAlex

Clustering of data is often observed in spectroscopy. The notion of clustering is made mathematically rigorous by first fixing the number of clusters, defining the cluster average, and then minimizing the sum of squared deviations between the data and the cluster average to calculate the error. By analyzing some model data, criteria for identifying the best number of clusters to use are identified that correspond to intuitive notions. These are then applied to the proton NMR spectra of ethyl ethanoate, the IR spectrum of carbon dioxide, and the microwave spectra of CsI, CsBr, RbI, RbBr, and KI. For the NMR and IR spectra presented, the primary features are identified. For the microwave spectra presented, the cluster analysis (usually) allows for assignment of the rotational and vibrational quantum numbers of the transitions, to separate isotopologues, and to identify a putative printing error.

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 categoriesInsufficient payload (model declined to judge)
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 score0.012
Threshold uncertainty score1.000

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 science0.0000.000
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 head0.247
Teacher spread0.240 · 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.

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

Citations0
Published2020
Admission routes1
Has abstractyes

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