Exploring the potential of PCA-based quantitation of NMR signals in T-1 relaxometry

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F21%3A10439416" target="_blank" >RIV/00216208:11320/21:10439416 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=fSh~plcq_a" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=fSh~plcq_a</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jmr.2021.106965" target="_blank" >10.1016/j.jmr.2021.106965</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Exploring the potential of PCA-based quantitation of NMR signals in T-1 relaxometry

Popis výsledku v původním jazyce

Principal component analysis (PCA) has proved to be a powerful technique for processing NMR data. It is particularly useful in signal quantitation where it often provides better results compared to a direct integration of individual signals. In the present work, we recapitulate the principles and theoretical framework underlying PCA-based quantitation with a special focus on T-1 relaxometry. We show that under commonly encountered conditions, this approach can provide up to similar to 4-fold improvement in scatter of points in magnetization build-up curves compared to direct integration. Best practices to optimize the PCA performance in measuring the total magnetization are discussed, including minimization of the number of signal-related principal components and a proper selection of FT parameters and data quantitation intervals. For signals consisting of distinct relaxation components, formulas are provided for resolving the components relaxation and illustrated on a real-data example. In addition to the problem of quantitation, the use of PCA in denoising of partially relaxed spectra is discussed in connection with such applications as line shape analysis and monitoring relaxation of individual spectral components. (C) 2021 Elsevier Inc. All rights reserved.

Název v anglickém jazyce

Exploring the potential of PCA-based quantitation of NMR signals in T-1 relaxometry

Popis výsledku anglicky

Principal component analysis (PCA) has proved to be a powerful technique for processing NMR data. It is particularly useful in signal quantitation where it often provides better results compared to a direct integration of individual signals. In the present work, we recapitulate the principles and theoretical framework underlying PCA-based quantitation with a special focus on T-1 relaxometry. We show that under commonly encountered conditions, this approach can provide up to similar to 4-fold improvement in scatter of points in magnetization build-up curves compared to direct integration. Best practices to optimize the PCA performance in measuring the total magnetization are discussed, including minimization of the number of signal-related principal components and a proper selection of FT parameters and data quantitation intervals. For signals consisting of distinct relaxation components, formulas are provided for resolving the components relaxation and illustrated on a real-data example. In addition to the problem of quantitation, the use of PCA in denoising of partially relaxed spectra is discussed in connection with such applications as line shape analysis and monitoring relaxation of individual spectral components. (C) 2021 Elsevier Inc. All rights reserved.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2021

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Magnetic Resonance

ISSN

1090-7807

e-ISSN

—

Svazek periodika

326

Číslo periodika v rámci svazku

18 March 2021

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

106965

Kód UT WoS článku

000644070400005

EID výsledku v databázi Scopus

2-s2.0-85103114000