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Record W3207277682 · doi:10.1002/mrc.5227

Evaluation of double‐tuned single‐sided planar microcoils for the analysis of small <sup>13</sup>C enriched biological samples using <sup>1</sup>H‐<sup>13</sup>C 2D heteronuclear correlation NMR spectroscopy

2021· article· en· W3207277682 on OpenAlexafffund
Vincent Moxley‐Paquette, Bing Wu, Daniel Lane, Monica Bastawrous, Paris Ning, Ronald Soong, Peter De Castro, Ivan Kovačević, Thomas Frei, Juerg Stuessi, Danijela Al Adwan‐Stojilkovic, Stephan Gräf, Franck Vincent, Daniel Schmidig, Till Kuehn, Rainer Kuemmerle, Armin Beck, Michael Fey, Wolfgang Bermel, Falko Busse, Marcel Gundy, Holger Boenisch, Hermann Heumann, Ben Nashman, Rudraksha Dutta Majumdar, Andressa Lacerda, André J. Simpson

Bibliographic record

VenueMagnetic Resonance in Chemistry · 2021
Typearticle
Languageen
FieldPhysics and Astronomy
TopicNMR spectroscopy and applications
Canadian institutionsSynaptive (Canada)University of Toronto
FundersOntario Ministry of Research and InnovationNatural Sciences and Engineering Research Council of CanadaKrembil FoundationCanada Foundation for InnovationGovernment of Ontario
KeywordsChemistryAnalytical Chemistry (journal)Proton NMRPlanarHeteronuclear single quantum coherence spectroscopyNuclear magnetic resonanceNMR spectra databaseTwo-dimensional nuclear magnetic resonance spectroscopySpectral lineChromatographyStereochemistryPhysics

Abstract

fetched live from OpenAlex

Abstract Microcoils provide a cost‐effective approach to improve detection limits for mass‐limited samples. Single‐sided planar microcoils are advantageous in comparison to volume coils, in that the sample can simply be placed on top. However, the considerable drawback is that the RF field that is produced by the coil decreases with distance from the coil surface, which potentially limits more complex multi‐pulse NMR pulse sequences. Unfortunately, 1H NMR alone is not very informative for intact biological samples due to line broadening caused by magnetic susceptibility distortions, and 1H‐13C 2D NMR correlations are required to provide the additional spectral dispersion for metabolic assignments in vivo or in situ. To our knowledge, double‐tuned single‐sided microcoils have not been applied for the 2D 1H‐13C analysis of intact 13C enriched biological samples. Questions include the following: Can 1H‐13C 2D NMR be performed on single‐sided planar microcoils? If so, do they still hold sensitivity advantages over conventional 5 mm NMR technology for mass limited samples? Here, 2D 1H‐13C HSQC, HMQC, and HETCOR variants were compared and then applied to 13C enriched broccoli seeds and Daphnia magna (water fleas). Compared to 5 mm NMR probes, the microcoils showed a sixfold improvement in mass sensitivity (albeit only for a small localized region) and allowed for the identification of metabolites in a single intact D. magna for the first time. Single‐sided planar microcoils show practical benefit for 1H‐13C NMR of intact biological samples, if localized information within ~0.7 mm of the 1 mm I.D. planar microcoil surface is of specific interest.

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)0.001
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 score0.002

Distilled classifier scores by category (both heads)

CategoryCodexGemma
Metaresearch0.0000.001
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 integrity0.0010.000
Insufficient payload (model declined to judge)0.0000.000

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 head0.052
GPT teacher head0.320
Teacher spread0.268 · 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

Citations8
Published2021
Admission routes2
Has abstractyes

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