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Record W4417478431 · doi:10.1021/acs.analchem.5c04536

Signal and Time Resolved Information Experiment (SATIRE): An NMR Supersequence for Monitoring Complex Environmental and Biological Processes without <sup>13</sup> C Enrichment

2025· article· en· W4417478431 on OpenAlexafffund
William W. Wolff, Wolfgang Bermel, Kerstin Steiner, Krish Krishnamurthy, Phelipe M.O. Costa, Jacob Pellizzari, D. Mathieu, Dmytro Lysak, K. Downey, Kiera Ronda, Owen Vander Meulen, S. Thompson, Carl A. Michal, Myrna J. Simpson, André J. Simpson

Bibliographic record

VenueAnalytical Chemistry · 2025
Typearticle
Languageen
FieldPhysics and Astronomy
TopicNMR spectroscopy and applications
Canadian institutionsThe Scarborough HospitalUniversity of Toronto
FundersOntario Ministry of Research and InnovationNatural Sciences and Engineering Research Council of CanadaKrembil FoundationCanada Foundation for Innovation
KeywordsHeteronuclear single quantum coherence spectroscopyDispersion (optics)NMR spectra databaseSIGNAL (programming language)Proton NMRAnalytical Chemistry (journal)Two-dimensional nuclear magnetic resonance spectroscopyNuclear magnetic resonance spectroscopyFluorine-19 NMRChemical shift

Abstract

fetched live from OpenAlex

Complex NMR process monitoring often requires chemical shift dispersion afforded by 2D NMR and high temporal resolution of 1 H NMR in the same experiment. However, interleaving conventional 1D and 2D experiments leaves “time gaps” in each data set. This work presents the Signal And TIme Resolved information Experiment (SATIRE), an NMR supersequence that uses the leftover 1 H magnetization (98.9%) not used in the HSQC to collect 1 H NMR data within the same scan, using a single receiver. The approach is designed for those interested in monitoring complex systems that have a low signal-to-noise ratio (SNR). For example, if a researcher monitored living organisms for 24 h by 1 H NMR alone there may not be enough spectral dispersion for assignment. The low SNR would necessitate a long HSQC, potentially doubling the required NMR time. Conversely, with SATIRE the HSQC would be collected essentially for “free” at the same time as the 1 H data are collected. In SATIRE, the signal-to-noise ratios of the HSQC and 1 H are identical to the standalone experiments and are designed to permit relative quantitation in the 1 H data. Because the data are collected as a pseudo-3D experiment, it is also possible to extract individual shorter time scale HSQC or 1 H NMR spectra around time points of interest, SNR permitting. The approach is introduced and then demonstrated on benchtop NMR to monitor sucrose hydrolysis and finally at high field (500 MHz) to follow anoxic stress in vivo . In summary, SATIRE allows simultaneous acquisition of 1D and 2D NMR without compromising either data set and supports complex process monitoring in any application at natural abundance.

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)0.002
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: Methods
Teacher disagreement score0.004
Threshold uncertainty score0.014

Distilled classifier scores by category (both heads)

CategoryCodexGemma
Metaresearch0.0020.002
Meta-epidemiology (narrow)0.0010.001
Meta-epidemiology (broad)0.0010.001
Bibliometrics0.0010.001
Science and technology studies0.0010.001
Scholarly communication0.0010.002
Open science0.0020.002
Research integrity0.0020.003
Insufficient payload (model declined to judge)0.0040.003

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 head0.016
GPT teacher head0.312
Teacher spread0.296 · 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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