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Record W4411370722 · doi:10.1021/acs.analchem.5c02023

Benchtop NMR Spectroscopy of <i>In Vivo</i> Multicellular Organisms

2025· article· en· W4411370722 on OpenAlexafffund
Katelyn Downey, Kiera Ronda, Peter M. Costa, Jacob Pellizzari, Daniel H. Lysak, William W. Wolff, Katrina Steiner, Colin Elliott, Agnes Haber, Venita Busse, Falko Busse, Benjamin Goerling, Chris Suszczynski, Steven Boehmer, Flávio Vinícius Crizóstomo Kock, Tiago Bueno Moraes, Luiz Alberto Colnago, Myrna J. Simpson, André J. Simpson

Bibliographic record

VenueAnalytical Chemistry · 2025
Typearticle
Languageen
FieldChemistry
TopicAdvanced NMR Techniques and Applications
Canadian institutionsThe Scarborough HospitalUniversity of Toronto
FundersFonds de recherche du Québec – Nature et technologiesOntario Ministry of Research and InnovationNatural Sciences and Engineering Research Council of CanadaKrembil FoundationCanada Foundation for InnovationGovernment of OntarioCentre for Environmental Research in the Anthropocene, University of Toronto Scarborough
KeywordsChemistryHeteronuclear single quantum coherence spectroscopyNuclear magnetic resonance spectroscopyBiomoleculeBrine shrimpIn vivoCarbon-13 NMRMetabolomicsProton NMRFluorine-19 NMRNuclear magnetic resonanceAnalytical Chemistry (journal)Biological systemEnvironmental chemistryEcologyChromatographyBiochemistryBiologyBiotechnologyPhysicsStereochemistry

Abstract

fetched live from OpenAlex

NMR spectroscopy is a critical tool for environmental and biological research, but the physical and financial barriers of standard “high-field” NMR spectrometers can limit applications, especially in the environmental sciences. Low-field benchtop NMR ( 1 H resonance frequencies generally ≤100 MHz) is more accessible, but its lower sensitivity and increased spectral overlap have limited the study of complex samples. Living organisms are among the most heterogeneous samples, and it is unclear if useful information can be extracted in vivo using benchtop NMR. Here, the potential of low-field (80 MHz) in vivo NMR is first assessed by analyzing 13 C-labeling of unicellular green algae and then by monitoring a process within a multicellular organism ( T. californicus ). This is followed by studying live brine shrimp ( A. franciscana ) at 13 C natural abundance. Adults are compared to brine shrimp cysts, with a number of spectral assignments possible and differences between the life stages clearly evident. High-field NMR is used to confirm peak assignments and provide a more comprehensive characterization of biomolecules present, ultimately making the low-field NMR data more useful. Standard experiments such as 1D 1 H, 1D 13 C and 2D HSQC are conducted, as well as more advanced experiments such as 13 C-SSFP, which greatly enhances 13 C sensitivity, and reverse HSQC, which decreases spectral overlap. Ultimately, this work demonstrates that low-field NMR can effectively analyze live organisms with or without isotopic enrichment and that it holds great potential for future work, such as in vivo analysis of organisms directly in the field if/when portable NMR spectrometers become available.

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)0.000
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: Methods · Consensus signal: none
Teacher disagreement score0.002
Threshold uncertainty score0.008

Distilled classifier scores by category (both heads)

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 communication0.0000.001
Open science0.0000.000
Research integrity0.0010.001
Insufficient payload (model declined to judge)0.0020.001

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 head0.007
GPT teacher head0.281
Teacher spread0.274 · 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
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

Citations1
Published2025
Admission routes2
Has abstractyes

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