Effect of magnetic field strength on NMR-based metabonomic human urine data. Comparative study of 250, 400, 500, and 800 MHz: comparative study of 250, 400, 500, and 800 MHz

Hanne Christine Bertram; Anders Malmendal; Bent O. Petersen; Jens Christian Madsen; Henrik Pedersen; Niels Christian Nielsen; Camilla Francis Hoppe; Christian Mølgaard; Kim Fleischer Michaelsen; Jens Ø. Duus

doi:10.1021/ac070928a

Effect of magnetic field strength on NMR-based metabonomic human urine data. Comparative study of 250, 400, 500, and 800 MHz: comparative study of 250, 400, 500, and 800 MHz

Hanne Christine Bertram, Anders Malmendal, Bent O. Petersen, Jens Christian Madsen, Henrik Pedersen, Niels Christian Nielsen, Camilla Francis Hoppe, Christian Mølgaard, Kim Fleischer Michaelsen, Jens Ø. Duus

35 Citationer (Scopus)

Abstract

Metabonomic analysis of urine utilizing high-resolution NMR spectroscopy and chemometric techniques has proven valuable in characterizing the biochemical response to an intervention. To assess the effect of magnetic field strength on information contained in NMR-based metabonomic data sets, 1H NMR spectra were acquired on 250-, 400-, 500-, and 800-MHz instruments, respectively, on the same set of human urine samples collected before and after dietary interventions with milk and with meat proteins. Partial least-squares regression discriminant analyses (PLS-DA) were performed in order to elucidate the ability of the 1H spectra acquired at various field strengths to identify possible spectral differences and discriminate between pre- and postintervention samples. The loadings from PLS-DA contained the same spectral regions, implying that the same metabolites were involved in the discrimination independent of magnetic field strength. The investigation revealed a strong increase in prediction performance and thereby spectral information content when increasing the magnetic field strength from 250 to 500 MHz, while from 500 to 800 MHz the increase was less pronounced.

Originalsprog	Engelsk
Tidsskrift	Analytical Chemistry
Vol/bind	79
Udgave nummer	18
Sider (fra-til)	7110-7115
Antal sider	6
ISSN	0003-2700
DOI	https://doi.org/10.1021/ac070928a
Status	Udgivet - 2007

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10.1021/ac070928a

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Bertram, H. C., Malmendal, A., Petersen, B. O., Madsen, J. C., Pedersen, H., Nielsen, N. C., Hoppe, C. F., Mølgaard, C., Michaelsen, K. F., & Duus, J. Ø. (2007). Effect of magnetic field strength on NMR-based metabonomic human urine data. Comparative study of 250, 400, 500, and 800 MHz: comparative study of 250, 400, 500, and 800 MHz. Analytical Chemistry, 79(18), 7110-7115. https://doi.org/10.1021/ac070928a

Effect of magnetic field strength on NMR-based metabonomic human urine data. Comparative study of 250, 400, 500, and 800 MHz : comparative study of 250, 400, 500, and 800 MHz. / Bertram, Hanne Christine; Malmendal, Anders; Petersen, Bent O. et al.

I: Analytical Chemistry, Bind 79, Nr. 18, 2007, s. 7110-7115.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

Bertram, HC, Malmendal, A, Petersen, BO, Madsen, JC, Pedersen, H, Nielsen, NC, Hoppe, CF, Mølgaard, C , Michaelsen, KF & Duus, JØ 2007, 'Effect of magnetic field strength on NMR-based metabonomic human urine data. Comparative study of 250, 400, 500, and 800 MHz: comparative study of 250, 400, 500, and 800 MHz', Analytical Chemistry, bind 79, nr. 18, s. 7110-7115. https://doi.org/10.1021/ac070928a

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title = "Effect of magnetic field strength on NMR-based metabonomic human urine data. Comparative study of 250, 400, 500, and 800 MHz: comparative study of 250, 400, 500, and 800 MHz",

abstract = "Metabonomic analysis of urine utilizing high-resolution NMR spectroscopy and chemometric techniques has proven valuable in characterizing the biochemical response to an intervention. To assess the effect of magnetic field strength on information contained in NMR-based metabonomic data sets, 1H NMR spectra were acquired on 250-, 400-, 500-, and 800-MHz instruments, respectively, on the same set of human urine samples collected before and after dietary interventions with milk and with meat proteins. Partial least-squares regression discriminant analyses (PLS-DA) were performed in order to elucidate the ability of the 1H spectra acquired at various field strengths to identify possible spectral differences and discriminate between pre- and postintervention samples. The loadings from PLS-DA contained the same spectral regions, implying that the same metabolites were involved in the discrimination independent of magnetic field strength. The investigation revealed a strong increase in prediction performance and thereby spectral information content when increasing the magnetic field strength from 250 to 500 MHz, while from 500 to 800 MHz the increase was less pronounced.",

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author = "Bertram, {Hanne Christine} and Anders Malmendal and Petersen, {Bent O.} and Madsen, {Jens Christian} and Henrik Pedersen and Nielsen, {Niels Christian} and Hoppe, {Camilla Francis} and Christian M{\o}lgaard and Michaelsen, {Kim Fleischer} and Duus, {Jens {\O}.}",

year = "2007",

doi = "10.1021/ac070928a",

language = "English",

volume = "79",

pages = "7110--7115",

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AU - Bertram, Hanne Christine

AU - Malmendal, Anders

AU - Petersen, Bent O.

AU - Madsen, Jens Christian

AU - Pedersen, Henrik

AU - Nielsen, Niels Christian

AU - Hoppe, Camilla Francis

AU - Mølgaard, Christian

AU - Michaelsen, Kim Fleischer

AU - Duus, Jens Ø.

PY - 2007

Y1 - 2007

N2 - Metabonomic analysis of urine utilizing high-resolution NMR spectroscopy and chemometric techniques has proven valuable in characterizing the biochemical response to an intervention. To assess the effect of magnetic field strength on information contained in NMR-based metabonomic data sets, 1H NMR spectra were acquired on 250-, 400-, 500-, and 800-MHz instruments, respectively, on the same set of human urine samples collected before and after dietary interventions with milk and with meat proteins. Partial least-squares regression discriminant analyses (PLS-DA) were performed in order to elucidate the ability of the 1H spectra acquired at various field strengths to identify possible spectral differences and discriminate between pre- and postintervention samples. The loadings from PLS-DA contained the same spectral regions, implying that the same metabolites were involved in the discrimination independent of magnetic field strength. The investigation revealed a strong increase in prediction performance and thereby spectral information content when increasing the magnetic field strength from 250 to 500 MHz, while from 500 to 800 MHz the increase was less pronounced.

AB - Metabonomic analysis of urine utilizing high-resolution NMR spectroscopy and chemometric techniques has proven valuable in characterizing the biochemical response to an intervention. To assess the effect of magnetic field strength on information contained in NMR-based metabonomic data sets, 1H NMR spectra were acquired on 250-, 400-, 500-, and 800-MHz instruments, respectively, on the same set of human urine samples collected before and after dietary interventions with milk and with meat proteins. Partial least-squares regression discriminant analyses (PLS-DA) were performed in order to elucidate the ability of the 1H spectra acquired at various field strengths to identify possible spectral differences and discriminate between pre- and postintervention samples. The loadings from PLS-DA contained the same spectral regions, implying that the same metabolites were involved in the discrimination independent of magnetic field strength. The investigation revealed a strong increase in prediction performance and thereby spectral information content when increasing the magnetic field strength from 250 to 500 MHz, while from 500 to 800 MHz the increase was less pronounced.

KW - Amino Acids

KW - Animals

KW - Child

KW - Diet

KW - Humans

KW - Magnetic Resonance Spectroscopy

KW - Magnetics

KW - Male

KW - Meat

KW - Milk

KW - Urine

U2 - 10.1021/ac070928a

DO - 10.1021/ac070928a

M3 - Journal article

C2 - 17702531

SN - 0003-2700

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JO - Industrial And Engineering Chemistry Analytical Edition

JF - Industrial And Engineering Chemistry Analytical Edition

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ER -

Effect of magnetic field strength on NMR-based metabonomic human urine data. Comparative study of 250, 400, 500, and 800 MHz: comparative study of 250, 400, 500, and 800 MHz

Abstract

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