Simulation of NMR spectra at zero and ultralow fields from A to Z – a tribute to Prof. Konstantin L'vovich Ivanov
<p>Simulating NMR experiments may appear mysterious and even daunting for those who are new to the field. Yet, broken down into pieces, the process may turn out to be easier than expected. Quite the opposite, it is in fact a powerful and playful means to get insights into the spin dynamics of...
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Copernicus Publications
2023-04-01
|
| Series: | Magnetic Resonance |
| Online Access: | https://mr.copernicus.org/articles/4/87/2023/mr-4-87-2023.pdf |
| _version_ | 1797848987638693888 |
|---|---|
| author | Q. Stern K. Sheberstov |
| author_facet | Q. Stern K. Sheberstov |
| author_sort | Q. Stern |
| collection | DOAJ |
| description | <p>Simulating NMR experiments may appear mysterious and even
daunting for those who are new to the field. Yet, broken down into pieces,
the process may turn out to be easier than expected. Quite the opposite,
it is in fact a powerful and playful means to get insights into the spin
dynamics of NMR experiments. In this tutorial paper, we show step by step
how some NMR experiments can be simulated, assuming as little prior
knowledge from the reader as possible. We focus on the case of NMR at zero
and ultralow fields, an emerging modality of NMR in which the spin dynamics
are dominated by spin–spin interactions rather than spin–field interactions,
as is usually the case with conventional high-field NMR. We first show how to
simulate spectra numerically. In a second step, we detail an approach to
construct an eigenbasis for systems of spin-<span class="inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" id="M1" display="inline" overflow="scroll" dspmath="mathml"><mrow><mn mathvariant="normal">1</mn><mo>/</mo><mn mathvariant="normal">2</mn></mrow></math><span><svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="20pt" height="14pt" class="svg-formula" dspmath="mathimg" md5hash="4cd212bb5948f97dc54e7e1f631d7969"><svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="mr-4-87-2023-ie00001.svg" width="20pt" height="14pt" src="mr-4-87-2023-ie00001.png"/></svg:svg></span></span> nuclei at
zero field. We then use it to interpret the numerical simulations.</p> |
| first_indexed | 2024-04-09T18:36:32Z |
| format | Article |
| id | doaj.art-9cfeea114ed14af1b381bdc4a8d0d348 |
| institution | Directory Open Access Journal |
| issn | 2699-0016 |
| language | English |
| last_indexed | 2024-04-09T18:36:32Z |
| publishDate | 2023-04-01 |
| publisher | Copernicus Publications |
| record_format | Article |
| series | Magnetic Resonance |
| spelling | doaj.art-9cfeea114ed14af1b381bdc4a8d0d3482023-04-11T09:08:14ZengCopernicus PublicationsMagnetic Resonance2699-00162023-04-0148710910.5194/mr-4-87-2023Simulation of NMR spectra at zero and ultralow fields from A to Z – a tribute to Prof. Konstantin L'vovich IvanovQ. Stern0K. Sheberstov1Univ Lyon, ENS Lyon, UCBL, CNRS, CRMN UMR 5082, 69100, VILLEURBANNE, FranceLaboratoire des biomolécules (LBM), Département de chimie, École normale supérieure, PSL University, Sorbonne Université, CNRS, 75005 Paris, France<p>Simulating NMR experiments may appear mysterious and even daunting for those who are new to the field. Yet, broken down into pieces, the process may turn out to be easier than expected. Quite the opposite, it is in fact a powerful and playful means to get insights into the spin dynamics of NMR experiments. In this tutorial paper, we show step by step how some NMR experiments can be simulated, assuming as little prior knowledge from the reader as possible. We focus on the case of NMR at zero and ultralow fields, an emerging modality of NMR in which the spin dynamics are dominated by spin–spin interactions rather than spin–field interactions, as is usually the case with conventional high-field NMR. We first show how to simulate spectra numerically. In a second step, we detail an approach to construct an eigenbasis for systems of spin-<span class="inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" id="M1" display="inline" overflow="scroll" dspmath="mathml"><mrow><mn mathvariant="normal">1</mn><mo>/</mo><mn mathvariant="normal">2</mn></mrow></math><span><svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="20pt" height="14pt" class="svg-formula" dspmath="mathimg" md5hash="4cd212bb5948f97dc54e7e1f631d7969"><svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="mr-4-87-2023-ie00001.svg" width="20pt" height="14pt" src="mr-4-87-2023-ie00001.png"/></svg:svg></span></span> nuclei at zero field. We then use it to interpret the numerical simulations.</p>https://mr.copernicus.org/articles/4/87/2023/mr-4-87-2023.pdf |
| spellingShingle | Q. Stern K. Sheberstov Simulation of NMR spectra at zero and ultralow fields from A to Z – a tribute to Prof. Konstantin L'vovich Ivanov Magnetic Resonance |
| title | Simulation of NMR spectra at zero and ultralow fields from A to Z – a tribute to Prof. Konstantin L'vovich Ivanov |
| title_full | Simulation of NMR spectra at zero and ultralow fields from A to Z – a tribute to Prof. Konstantin L'vovich Ivanov |
| title_fullStr | Simulation of NMR spectra at zero and ultralow fields from A to Z – a tribute to Prof. Konstantin L'vovich Ivanov |
| title_full_unstemmed | Simulation of NMR spectra at zero and ultralow fields from A to Z – a tribute to Prof. Konstantin L'vovich Ivanov |
| title_short | Simulation of NMR spectra at zero and ultralow fields from A to Z – a tribute to Prof. Konstantin L'vovich Ivanov |
| title_sort | simulation of nmr spectra at zero and ultralow fields from a to z a tribute to prof konstantin l vovich ivanov |
| url | https://mr.copernicus.org/articles/4/87/2023/mr-4-87-2023.pdf |
| work_keys_str_mv | AT qstern simulationofnmrspectraatzeroandultralowfieldsfromatozatributetoprofkonstantinlvovichivanov AT ksheberstov simulationofnmrspectraatzeroandultralowfieldsfromatozatributetoprofkonstantinlvovichivanov |