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Record W3123337881 · doi:10.1063/5.0039017

Broadband adiabatic inversion experiments for the measurement of longitudinal relaxation time constants

2021· article· en· W3123337881 on OpenAlexafffund
Adam R. Altenhof, Michael J. Jaroszewicz, Kristopher J. Harris, Robert W. Schurko

Bibliographic record

VenueThe Journal of Chemical Physics · 2021
Typearticle
Languageen
FieldChemistry
TopicAdvanced NMR Techniques and Applications
Canadian institutionsUniversity of Windsor
FundersDivision of Materials ResearchNatural Sciences and Engineering Research Council of CanadaLouisiana Board of RegentsNational Science Foundation
KeywordsAdiabatic processAnisotropyNuclear magnetic resonanceChemistryMagic angle spinningComputational physicsExcitationPulse sequenceAnalytical Chemistry (journal)Molecular physicsPhysicsOpticsNuclear magnetic resonance spectroscopyQuantum mechanics

Abstract

fetched live from OpenAlex

Accurate measurements of longitudinal relaxation time constants (T1) in solid-state nuclear magnetic resonance (SSNMR) experiments are important for the study of molecular-level structure and dynamics. Such measurements are often made under magic-angle spinning conditions; however, there are numerous instances where they must be made on stationary samples, which often give rise to broad powder patterns arising from large anisotropic NMR interactions. In this work, we explore the use of wideband uniform-rate smooth-truncation pulses for the measurement of T1 constants. Two experiments are introduced: (i) BRAIN-CPT1, a modification of the BRAIN-CP (BRoadband Adiabatic-INversion-Cross Polarization) sequence, for broadband CP-based T1 measurements and (ii) WCPMG-IR, a modification of the WURST-CPMG sequence, for direct-excitation (DE) inversion-recovery experiments. A series of T1 constants are measured for spin-1/2 and quadrupolar nuclei with broad powder patterns, such as 119Sn (I = 1/2), 35Cl (I = 3/2), 2H (I = 1), and 195Pt (I = 1/2). High signal-to-noise spectra with uniform patterns can be obtained due to signal enhancements from T2eff-weighted echo trains, and in favorable cases, BRAIN-CPT1 allows for the rapid measurement of T1 in comparison to DE experiments. Protocols for spectral acquisition, processing, and analysis of relaxation data are discussed. In most cases, relaxation behavior can be modeled with either monoexponential or biexponential functions based upon measurements of integrated powder pattern intensity; however, it is also demonstrated that one must interpret such T1 values with caution, as demonstrated by measurements of T1 anisotropy in 119Sn, 2H, and 195Pt NMR spectra.

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 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 score0.061
Threshold uncertainty score0.168

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)0.0000.000

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 head0.040
GPT teacher head0.296
Teacher spread0.256 · 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.

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

Citations15
Published2021
Admission routes2
Has abstractyes

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