A systematic approach to obtain validated partial least square models for predicting lipoprotein subclasses from serum NMR spectra

V.V. Mihaleva, D.B. van Schalkwijk, A.A. de Graaf, J.P.M. van Duynhoven, F.A. van Dorsten, J.J.M. Vervoort, A.K. Smilde, J.A. Westerhuis, D.M. Jacobs

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Abstract

A systematic approach is described for building validated PLS models that predict cholesterol and triglyceride concentrations in lipoprotein subclasses in fasting serum from a normolipidemic, healthy population. The PLS models were built on diffusion-edited (1)H NMR spectra and calibrated on HPLC-derived lipoprotein subclasses. The PLS models were validated using an independent test set. In addition to total VLDL, LDL, and HDL lipoproteins, statistically significant PLS models were obtained for 13 subclasses, including 5 VLDLs (particle size 64-31.3 nm), 4 LDLs (particle size 28.6-20.7 nm) and 4 HDLs (particle size 13.5-9.8 nm). The best models were obtained for triglycerides in VLDL (0.82 <Q(2)
Original languageEnglish
Pages (from-to)543-550
JournalAnalytical Chemistry
Volume86
Issue number1
DOIs
Publication statusPublished - 2014

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Lipoproteins
Nuclear magnetic resonance
Particle size
Triglycerides
VLDL Lipoproteins
HDL Lipoproteins
LDL Lipoproteins
Cholesterol

Keywords

  • nuclear-magnetic-resonance
  • low-density lipoprotein
  • plasma-lipoproteins
  • insulin-resistance
  • regression-models
  • spectroscopy
  • quantification
  • chromatography
  • abnormalities
  • chemometrics

Cite this

Mihaleva, V.V. ; van Schalkwijk, D.B. ; de Graaf, A.A. ; van Duynhoven, J.P.M. ; van Dorsten, F.A. ; Vervoort, J.J.M. ; Smilde, A.K. ; Westerhuis, J.A. ; Jacobs, D.M. / A systematic approach to obtain validated partial least square models for predicting lipoprotein subclasses from serum NMR spectra. In: Analytical Chemistry. 2014 ; Vol. 86, No. 1. pp. 543-550.
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title = "A systematic approach to obtain validated partial least square models for predicting lipoprotein subclasses from serum NMR spectra",
abstract = "A systematic approach is described for building validated PLS models that predict cholesterol and triglyceride concentrations in lipoprotein subclasses in fasting serum from a normolipidemic, healthy population. The PLS models were built on diffusion-edited (1)H NMR spectra and calibrated on HPLC-derived lipoprotein subclasses. The PLS models were validated using an independent test set. In addition to total VLDL, LDL, and HDL lipoproteins, statistically significant PLS models were obtained for 13 subclasses, including 5 VLDLs (particle size 64-31.3 nm), 4 LDLs (particle size 28.6-20.7 nm) and 4 HDLs (particle size 13.5-9.8 nm). The best models were obtained for triglycerides in VLDL (0.82 <Q(2)",
keywords = "nuclear-magnetic-resonance, low-density lipoprotein, plasma-lipoproteins, insulin-resistance, regression-models, spectroscopy, quantification, chromatography, abnormalities, chemometrics",
author = "V.V. Mihaleva and {van Schalkwijk}, D.B. and {de Graaf}, A.A. and {van Duynhoven}, J.P.M. and {van Dorsten}, F.A. and J.J.M. Vervoort and A.K. Smilde and J.A. Westerhuis and D.M. Jacobs",
year = "2014",
doi = "10.1021/ac402571z",
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pages = "543--550",
journal = "Analytical Chemistry",
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Mihaleva, VV, van Schalkwijk, DB, de Graaf, AA, van Duynhoven, JPM, van Dorsten, FA, Vervoort, JJM, Smilde, AK, Westerhuis, JA & Jacobs, DM 2014, 'A systematic approach to obtain validated partial least square models for predicting lipoprotein subclasses from serum NMR spectra', Analytical Chemistry, vol. 86, no. 1, pp. 543-550. https://doi.org/10.1021/ac402571z

A systematic approach to obtain validated partial least square models for predicting lipoprotein subclasses from serum NMR spectra. / Mihaleva, V.V.; van Schalkwijk, D.B.; de Graaf, A.A.; van Duynhoven, J.P.M.; van Dorsten, F.A.; Vervoort, J.J.M.; Smilde, A.K.; Westerhuis, J.A.; Jacobs, D.M.

In: Analytical Chemistry, Vol. 86, No. 1, 2014, p. 543-550.

Research output: Contribution to journalArticleAcademicpeer-review

TY - JOUR

T1 - A systematic approach to obtain validated partial least square models for predicting lipoprotein subclasses from serum NMR spectra

AU - Mihaleva, V.V.

AU - van Schalkwijk, D.B.

AU - de Graaf, A.A.

AU - van Duynhoven, J.P.M.

AU - van Dorsten, F.A.

AU - Vervoort, J.J.M.

AU - Smilde, A.K.

AU - Westerhuis, J.A.

AU - Jacobs, D.M.

PY - 2014

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AB - A systematic approach is described for building validated PLS models that predict cholesterol and triglyceride concentrations in lipoprotein subclasses in fasting serum from a normolipidemic, healthy population. The PLS models were built on diffusion-edited (1)H NMR spectra and calibrated on HPLC-derived lipoprotein subclasses. The PLS models were validated using an independent test set. In addition to total VLDL, LDL, and HDL lipoproteins, statistically significant PLS models were obtained for 13 subclasses, including 5 VLDLs (particle size 64-31.3 nm), 4 LDLs (particle size 28.6-20.7 nm) and 4 HDLs (particle size 13.5-9.8 nm). The best models were obtained for triglycerides in VLDL (0.82 <Q(2)

KW - nuclear-magnetic-resonance

KW - low-density lipoprotein

KW - plasma-lipoproteins

KW - insulin-resistance

KW - regression-models

KW - spectroscopy

KW - quantification

KW - chromatography

KW - abnormalities

KW - chemometrics

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