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Improved Automated Quantification Algorithm (AQuA) and Its Application to NMR-Based Metabolomics of EDTA-Containing Plasma

Eriksson Röhnisch, Hanna and Eriksson, Jan and Tran, Vi Lan Thi and Müllner, Elisabeth and Sandström, Corine and Moazzami, Ali (2021). Improved Automated Quantification Algorithm (AQuA) and Its Application to NMR-Based Metabolomics of EDTA-Containing Plasma. Analytical Chemistry. 93 , 8729-8738
[Research article]

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Abstract

We have recently presented an Automated Quantification Algorithm (AQuA) and demonstrated its utility for rapid and accurate absolute metabolite quantification in H-1 NMR spectra in which positions and line widths of signals were predicted from a constant metabolite spectral library. The AQuA quantifies based on one preselected signal per metabolite and employs library spectra to model interferences from other metabolite signals. However, for some types of spectra, the interspectral deviations of signal positions and line widths can be pronounced; hence, interferences cannot be modeled using a constant spectral library. We here address this issue and present an improved AQuA that handles interspectral deviations. The improved AQuA monitors and characterizes the appearance of specific signals in each spectrum and automatically adjusts the spectral library to model interferences accordingly. The performance of the improved AQuA was tested on a large data set from plasma samples collected using ethylenediaminetetraacetic acid (EDTA) as an anticoagulant (n = 772). These spectra provided a suitable test system for the improved AQuA since EDTA signals (i) vary in intensity, position, and line width between spectra and (ii) interfere with many signals from plasma metabolites targeted for quantification (n = 54). Without the improvement, ca. 20 out of the 54 metabolites would have been overestimated. This included acetylcarnitine and ornithine, which are considered particularly difficult to quantify with H-1 NMR in EDTA-containing plasma. Furthermore, the improved AQuA performed rapidly (<10 s for all spectra). We believe that the improved AQuA provides a basis for automated quantification in other data sets where specific signals show interspectral deviations.

Authors/Creators:Eriksson Röhnisch, Hanna and Eriksson, Jan and Tran, Vi Lan Thi and Müllner, Elisabeth and Sandström, Corine and Moazzami, Ali
Title:Improved Automated Quantification Algorithm (AQuA) and Its Application to NMR-Based Metabolomics of EDTA-Containing Plasma
Series Name/Journal:Analytical Chemistry
Year of publishing :2021
Volume:93
Page range:8729-8738
Number of Pages:10
Publisher:AMER CHEMICAL SOC
ISSN:0003-2700
Language:English
Publication Type:Research article
Article category:Scientific peer reviewed
Version:Published version
Copyright:Creative Commons: Attribution 4.0
Full Text Status:Public
Subjects:(A) Swedish standard research categories 2011 > 1 Natural sciences > 104 Chemical Sciences > Analytical Chemistry
URN:NBN:urn:nbn:se:slu:epsilon-p-113016
Permanent URL:
http://urn.kb.se/resolve?urn=urn:nbn:se:slu:epsilon-p-113016
Additional ID:
Type of IDID
DOI10.1021/acs.analchem.0c04233
Web of Science (WoS)000669858500007
ID Code:24971
Faculty:NJ - Fakulteten för naturresurser och jordbruksvetenskap
Department:(NL, NJ) > Department of Molecular Sciences
Deposited By: SLUpub Connector
Deposited On:20 Aug 2021 10:25
Metadata Last Modified:20 Aug 2021 10:31

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