Evidence map›Paper›PMID 34894420›Full record

ReviewJournal of magnetic resonance (San Diego, Calif. : 1997)2022

DNPSOUP: A simulation software package for dynamic nuclear polarization.

Chen Yang, Kong Ooi Tan, Robert G Griffin

Abstract readReview
PubMed Full text at PMC Publisher
In one paragraph

Review in Journal of magnetic resonance (San Diego, Calif. : 1997), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.

0numbers the graph read from it
0cells of the map it votes in
2citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

2 citing papers in PubMed.

  1. Article
  2. Time domain DNP at 1.2 T.Journal of magnetic resonance (San Diego, Calif. : 1997) · 2021
    Article
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

3 authors.

Chen YangDepartment of Chemistry and Francis Bitter Magnet Laboratory, Massachusetts Institute of Technology, Cambridge, MA 02139, United States; Aspen Technology, Inc., 20 Crosby Drive, Bedford, MA 01730, United States.
Kong Ooi TanDepartment of Chemistry and Francis Bitter Magnet Laboratory, Massachusetts Institute of Technology, Cambridge, MA 02139, United States; Laboratoire des Biomolécules, LBM, Département de Chimie, École Normale Supérieure, PSL University, Sorbonne Université, CNRS, 75005 Paris, France.
Robert G GriffinDepartment of Chemistry and Francis Bitter Magnet Laboratory, Massachusetts Institute of Technology, Cambridge, MA 02139, United States. Electronic address: rgg@mit.edu.

Funding

High Field DNP and EPR in Biological SystemsR01GM132997 · NIGMS · MASSACHUSETTS INSTITUTE OF TECHNOLOGY · PI GRIFFIN, ROBERT GUY · 2019 to 2025
$4.6M
TR&D 4 -- Advanced Magic Angle Spinning NMR methodsP41GM132079 · NIGMS · MASSACHUSETTS INSTITUTE OF TECHNOLOGY · PI GRIFFIN, ROBERT GUY · 2019 to 2021
$3.6M
Solid State NMR Studies of Amyloid ProteinsR01AG058504 · NIA · MASSACHUSETTS INSTITUTE OF TECHNOLOGY · PI ROBERT Guy GRIFFIN · 2022 to 2026
$3.5M
Solid State NMR Studies of Amyloid ProteinsRF1AG058504 · NIA · MASSACHUSETTS INSTITUTE OF TECHNOLOGY · PI GRIFFIN, ROBERT GUY · 2017 to 2017
$3.1M
NIA NIH HHS R01 AG058504NIA NIH HHS RF1 AG058504NIGMS NIH HHS P41 GM132079NIGMS NIH HHS R01 GM132997
6 · The paper itself

Abstract

Dynamic Nuclear Polarization Simulation Optimized with a Unified Propagator (DNPSOUP) is an open-source numerical software program that models spin dynamics for dynamic nuclear polarization (DNP). The software package utilizes a direct numerical approach using the inhomogeneous master equation to treat the time evolution of the spin density operator under coherent Hamiltonians and stochastic relaxation effects. Here we present the details of the theory behind the software, starting from the master equation, and arriving at characteristic operators for any section of density operator time-evolution. We then provide an overview of the DNPSOUP software architecture. The efficacy of the program is demonstrated by simulating DNP field profiles on small spin systems exploiting both continuous wave and time-domain DNP mechanisms. Examples include Zeeman field profiles for the solid effect, Overhauser effect, and cross effect, and microwave field profiles for NOVEL, off-resonance NOVEL, the integrated solid effect, the stretched solid effect, and TOP-DNP. The software should facilitate a better understanding of the DNP process, aid in the design of optimized DNP polarizing agents, and allow us to examine new pulsed DNP methods at conditions that are not currently experimentally accessible, especially at high magnetic fields with high-power microwave pulses.

Indexed as

Magnetic FieldsMicrowavesComputer SimulationMagnetic Resonance SpectroscopySoftwareDynamic nuclear polarizationFrequency swept- integrated solid effectMagic angle spinningNOVELSolid and Overhauser effect, cross effectTOP-DNP

Identifiers

PMID34894420
PMCPMC8819672

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Registered trials

None linked

Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.