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Record W2109830868 · doi:10.1002/mrc.806

Fitting dynamic NMR lineshapes

2001· article· en· W2109830868 on OpenAlexafffund
Alex D. Bain, Darrell M. Rex, R. N. Smith

Bibliographic record

VenueMagnetic Resonance in Chemistry · 2001
Typearticle
Languageen
FieldPhysics and Astronomy
TopicNMR spectroscopy and applications
Canadian institutionsMcMaster University
FundersNatural Sciences and Engineering Research Council of Canada
KeywordsChemistryProcess (computing)Principal (computer security)Statistical physicsSpectrum (functional analysis)Computational physicsAlgorithmApplied mathematicsComputer sciencePhysicsQuantum mechanicsMathematics

Abstract

fetched live from OpenAlex

Abstract The lineshapes in an NMR spectrum, due to dynamic processes within the sample, provide an excellent way of measuring the rates of these processes. As the process speeds up, lines broaden, coalesce and finally sharpen into an average peak. Mathematical techniques for simulating these lineshapes have long been available, and rates can be extracted by fitting the calculated lineshape to the experiment. This is often done by manual iteration and visual comparison. The principal iterative program, DNMR5, is somewhat clumsy by modern standards. A recent reformulation of the theory of the lineshapes, which describes the spectrum as a sum of transitions, simplifies setting up the iterative process. This approach is described in general, and illustrated with the two‐site equally populated case. Copyright © 2001 John Wiley & Sons, Ltd.

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)0.011
Version: metacan-v3-hybrid-931329e0061cValidation status: machine_predicted_unvalidated
Candidate categoriesnone
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Theoretical or conceptual · Consensus signal: none
GenreCandidate signal: Methods · Consensus signal: Methods
Teacher disagreement score0.008
Threshold uncertainty score0.027

Distilled classifier scores by category (both heads)

CategoryCodexGemma
Metaresearch0.0020.011
Meta-epidemiology (narrow)0.0010.001
Meta-epidemiology (broad)0.0010.001
Bibliometrics0.0020.002
Science and technology studies0.0010.001
Scholarly communication0.0010.002
Open science0.0020.001
Research integrity0.0020.002
Insufficient payload (model declined to judge)0.0080.003

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 head0.293
Teacher spread0.287 · 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 designTheoretical or conceptual
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

Citations35
Published2001
Admission routes2
Has abstractyes

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