Efficient Quantification of Milk Metabolites from 1H NMR Spectra Using the Signature Mapping (SigMa) Approach: Chemical Shift Library Development for Cows’ Milk and Colostrum

Research output: Contribution to journal › Journal article › Research › peer-review

Standard

Efficient Quantification of Milk Metabolites from 1H NMR Spectra Using the Signature Mapping (SigMa) Approach : Chemical Shift Library Development for Cows’ Milk and Colostrum. / Tsermoula, Paraskevi; Kristensen, Niels Bastian; Mobaraki, Nabiollah; Engelsen, So̷ren B.; Khakimov, Bekzod.

In: Analytical Chemistry, Vol. 96, No. 5, 2024, p. 1861-1871.

Research output: Contribution to journal › Journal article › Research › peer-review

Harvard

Tsermoula, P, Kristensen, NB, Mobaraki, N, Engelsen, SB & Khakimov, B 2024, 'Efficient Quantification of Milk Metabolites from 1H NMR Spectra Using the Signature Mapping (SigMa) Approach: Chemical Shift Library Development for Cows’ Milk and Colostrum', Analytical Chemistry, vol. 96, no. 5, pp. 1861-1871. https://doi.org/10.1021/acs.analchem.3c03449

APA

Tsermoula, P., Kristensen, N. B., Mobaraki, N., Engelsen, S. B., & Khakimov, B. (2024). Efficient Quantification of Milk Metabolites from 1H NMR Spectra Using the Signature Mapping (SigMa) Approach: Chemical Shift Library Development for Cows’ Milk and Colostrum. Analytical Chemistry, 96(5), 1861-1871. https://doi.org/10.1021/acs.analchem.3c03449

Vancouver

Tsermoula P, Kristensen NB, Mobaraki N, Engelsen SB, Khakimov B. Efficient Quantification of Milk Metabolites from 1H NMR Spectra Using the Signature Mapping (SigMa) Approach: Chemical Shift Library Development for Cows’ Milk and Colostrum. Analytical Chemistry. 2024;96(5):1861-1871. https://doi.org/10.1021/acs.analchem.3c03449

Author

Tsermoula, Paraskevi ; Kristensen, Niels Bastian ; Mobaraki, Nabiollah ; Engelsen, So̷ren B. ; Khakimov, Bekzod. / Efficient Quantification of Milk Metabolites from 1H NMR Spectra Using the Signature Mapping (SigMa) Approach : Chemical Shift Library Development for Cows’ Milk and Colostrum. In: Analytical Chemistry. 2024 ; Vol. 96, No. 5. pp. 1861-1871.

Bibtex

@article{e108a7eaa64745dd83955be8d52068da,
title = "Efficient Quantification of Milk Metabolites from 1H NMR Spectra Using the Signature Mapping (SigMa) Approach: Chemical Shift Library Development for Cows{\textquoteright} Milk and Colostrum",
abstract = "Cow milk contains essential nutrients for humans, and its bulk composition is usually analyzed using Fourier transform infrared spectroscopy. The higher sensitivity of nuclear magnetic resonance (NMR) spectroscopy can augment the extractible qualitative and quantitative information from milk to nearly 60 compounds, enabling us to monitor the health of cows and milk quality. Proton (1H) NMR spectroscopy produces complex spectra that require expert knowledge for identifying and quantifying metabolites. Therefore, an efficient and reproducible methodology is required to transform complex milk 1H NMR spectra into annotated and quantified milk metabolome data. In this study, standard operating procedures for screening the milk metabolome using 1H NMR spectra are developed. A chemical shift library of 63 milk metabolites was established and implemented in the open-access Signature Mapping (SigMa) software. SigMa is a spectral analysis tool that transforms 1H NMR spectra into a quantitative metabolite table. The applicability of the proposed methodology to whole milk, skim milk, and ultrafiltered milk is demonstrated, and the method is tested on ultrafiltered colostrum samples from dairy cows (n = 88) to evaluate whether metabolic changes in colostrum may reflect the metabolic status of cows.",
author = "Paraskevi Tsermoula and Kristensen, {Niels Bastian} and Nabiollah Mobaraki and Engelsen, {So̷ren B.} and Bekzod Khakimov",
note = "Publisher Copyright: {\textcopyright} 2024 American Chemical Society.",
year = "2024",
doi = "10.1021/acs.analchem.3c03449",
language = "English",
volume = "96",
pages = "1861--1871",
journal = "Industrial And Engineering Chemistry Analytical Edition",
issn = "0003-2700",
publisher = "American Chemical Society",
number = "5",

}

RIS

TY - JOUR

T1 - Efficient Quantification of Milk Metabolites from 1H NMR Spectra Using the Signature Mapping (SigMa) Approach

T2 - Chemical Shift Library Development for Cows’ Milk and Colostrum

AU - Tsermoula, Paraskevi

AU - Kristensen, Niels Bastian

AU - Mobaraki, Nabiollah

AU - Engelsen, So̷ren B.

AU - Khakimov, Bekzod

N1 - Publisher Copyright: © 2024 American Chemical Society.

PY - 2024

Y1 - 2024

N2 - Cow milk contains essential nutrients for humans, and its bulk composition is usually analyzed using Fourier transform infrared spectroscopy. The higher sensitivity of nuclear magnetic resonance (NMR) spectroscopy can augment the extractible qualitative and quantitative information from milk to nearly 60 compounds, enabling us to monitor the health of cows and milk quality. Proton (1H) NMR spectroscopy produces complex spectra that require expert knowledge for identifying and quantifying metabolites. Therefore, an efficient and reproducible methodology is required to transform complex milk 1H NMR spectra into annotated and quantified milk metabolome data. In this study, standard operating procedures for screening the milk metabolome using 1H NMR spectra are developed. A chemical shift library of 63 milk metabolites was established and implemented in the open-access Signature Mapping (SigMa) software. SigMa is a spectral analysis tool that transforms 1H NMR spectra into a quantitative metabolite table. The applicability of the proposed methodology to whole milk, skim milk, and ultrafiltered milk is demonstrated, and the method is tested on ultrafiltered colostrum samples from dairy cows (n = 88) to evaluate whether metabolic changes in colostrum may reflect the metabolic status of cows.

AB - Cow milk contains essential nutrients for humans, and its bulk composition is usually analyzed using Fourier transform infrared spectroscopy. The higher sensitivity of nuclear magnetic resonance (NMR) spectroscopy can augment the extractible qualitative and quantitative information from milk to nearly 60 compounds, enabling us to monitor the health of cows and milk quality. Proton (1H) NMR spectroscopy produces complex spectra that require expert knowledge for identifying and quantifying metabolites. Therefore, an efficient and reproducible methodology is required to transform complex milk 1H NMR spectra into annotated and quantified milk metabolome data. In this study, standard operating procedures for screening the milk metabolome using 1H NMR spectra are developed. A chemical shift library of 63 milk metabolites was established and implemented in the open-access Signature Mapping (SigMa) software. SigMa is a spectral analysis tool that transforms 1H NMR spectra into a quantitative metabolite table. The applicability of the proposed methodology to whole milk, skim milk, and ultrafiltered milk is demonstrated, and the method is tested on ultrafiltered colostrum samples from dairy cows (n = 88) to evaluate whether metabolic changes in colostrum may reflect the metabolic status of cows.

U2 - 10.1021/acs.analchem.3c03449

DO - 10.1021/acs.analchem.3c03449

M3 - Journal article

C2 - 38277502

AN - SCOPUS:85184895382

VL - 96

SP - 1861

EP - 1871

JO - Industrial And Engineering Chemistry Analytical Edition

JF - Industrial And Engineering Chemistry Analytical Edition

SN - 0003-2700

IS - 5

ER -

ID: 384259280