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Deep learning can accelerate and quantify simulated localized correlated spectroscopy

Nuclear magnetic resonance spectroscopy (MRS) allows for the determination of atomic structures and concentrations of different chemicals in a biochemical sample of interest. MRS is used in vivo clinically to aid in the diagnosis of several pathologies that affect metabolic pathways in the body. Typ...

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Autores principales: Iqbal, Zohaib, Nguyen, Dan, Thomas, Michael Albert, Jiang, Steve
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8062502/
https://www.ncbi.nlm.nih.gov/pubmed/33888805
http://dx.doi.org/10.1038/s41598-021-88158-y
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author Iqbal, Zohaib
Nguyen, Dan
Thomas, Michael Albert
Jiang, Steve
author_facet Iqbal, Zohaib
Nguyen, Dan
Thomas, Michael Albert
Jiang, Steve
author_sort Iqbal, Zohaib
collection PubMed
description Nuclear magnetic resonance spectroscopy (MRS) allows for the determination of atomic structures and concentrations of different chemicals in a biochemical sample of interest. MRS is used in vivo clinically to aid in the diagnosis of several pathologies that affect metabolic pathways in the body. Typically, this experiment produces a one dimensional (1D) (1)H spectrum containing several peaks that are well associated with biochemicals, or metabolites. However, since many of these peaks overlap, distinguishing chemicals with similar atomic structures becomes much more challenging. One technique capable of overcoming this issue is the localized correlated spectroscopy (L-COSY) experiment, which acquires a second spectral dimension and spreads overlapping signal across this second dimension. Unfortunately, the acquisition of a two dimensional (2D) spectroscopy experiment is extremely time consuming. Furthermore, quantitation of a 2D spectrum is more complex. Recently, artificial intelligence has emerged in the field of medicine as a powerful force capable of diagnosing disease, aiding in treatment, and even predicting treatment outcome. In this study, we utilize deep learning to: (1) accelerate the L-COSY experiment and (2) quantify L-COSY spectra. All training and testing samples were produced using simulated metabolite spectra for chemicals found in the human body. We demonstrate that our deep learning model greatly outperforms compressed sensing based reconstruction of L-COSY spectra at higher acceleration factors. Specifically, at four-fold acceleration, our method has less than 5% normalized mean squared error, whereas compressed sensing yields 20% normalized mean squared error. We also show that at low SNR (25% noise compared to maximum signal), our deep learning model has less than 8% normalized mean squared error for quantitation of L-COSY spectra. These pilot simulation results appear promising and may help improve the efficiency and accuracy of L-COSY experiments in the future.
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spelling pubmed-80625022021-04-23 Deep learning can accelerate and quantify simulated localized correlated spectroscopy Iqbal, Zohaib Nguyen, Dan Thomas, Michael Albert Jiang, Steve Sci Rep Article Nuclear magnetic resonance spectroscopy (MRS) allows for the determination of atomic structures and concentrations of different chemicals in a biochemical sample of interest. MRS is used in vivo clinically to aid in the diagnosis of several pathologies that affect metabolic pathways in the body. Typically, this experiment produces a one dimensional (1D) (1)H spectrum containing several peaks that are well associated with biochemicals, or metabolites. However, since many of these peaks overlap, distinguishing chemicals with similar atomic structures becomes much more challenging. One technique capable of overcoming this issue is the localized correlated spectroscopy (L-COSY) experiment, which acquires a second spectral dimension and spreads overlapping signal across this second dimension. Unfortunately, the acquisition of a two dimensional (2D) spectroscopy experiment is extremely time consuming. Furthermore, quantitation of a 2D spectrum is more complex. Recently, artificial intelligence has emerged in the field of medicine as a powerful force capable of diagnosing disease, aiding in treatment, and even predicting treatment outcome. In this study, we utilize deep learning to: (1) accelerate the L-COSY experiment and (2) quantify L-COSY spectra. All training and testing samples were produced using simulated metabolite spectra for chemicals found in the human body. We demonstrate that our deep learning model greatly outperforms compressed sensing based reconstruction of L-COSY spectra at higher acceleration factors. Specifically, at four-fold acceleration, our method has less than 5% normalized mean squared error, whereas compressed sensing yields 20% normalized mean squared error. We also show that at low SNR (25% noise compared to maximum signal), our deep learning model has less than 8% normalized mean squared error for quantitation of L-COSY spectra. These pilot simulation results appear promising and may help improve the efficiency and accuracy of L-COSY experiments in the future. Nature Publishing Group UK 2021-04-22 /pmc/articles/PMC8062502/ /pubmed/33888805 http://dx.doi.org/10.1038/s41598-021-88158-y Text en © The Author(s) 2021 https://creativecommons.org/licenses/by/4.0/Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Iqbal, Zohaib
Nguyen, Dan
Thomas, Michael Albert
Jiang, Steve
Deep learning can accelerate and quantify simulated localized correlated spectroscopy
title Deep learning can accelerate and quantify simulated localized correlated spectroscopy
title_full Deep learning can accelerate and quantify simulated localized correlated spectroscopy
title_fullStr Deep learning can accelerate and quantify simulated localized correlated spectroscopy
title_full_unstemmed Deep learning can accelerate and quantify simulated localized correlated spectroscopy
title_short Deep learning can accelerate and quantify simulated localized correlated spectroscopy
title_sort deep learning can accelerate and quantify simulated localized correlated spectroscopy
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8062502/
https://www.ncbi.nlm.nih.gov/pubmed/33888805
http://dx.doi.org/10.1038/s41598-021-88158-y
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