Analytical and Bioanalytical Chemistry

, Volume 387, Issue 2, pp 539–549

Principal component analysis of urine metabolites detected by NMR and DESI–MS in patients with inborn errors of metabolism

  • Zhengzheng Pan
  • Haiwei Gu
  • Nari Talaty
  • Huanwen Chen
  • Narasimhamurthy Shanaiah
  • Bryan E. Hainline
  • R. Graham Cooks
  • Daniel Raftery
Original Paper

DOI: 10.1007/s00216-006-0546-7

Cite this article as:
Pan, Z., Gu, H., Talaty, N. et al. Anal Bioanal Chem (2007) 387: 539. doi:10.1007/s00216-006-0546-7

Abstract

Urine metabolic profiles of patients with inborn errors of metabolism were examined with nuclear magnetic resonance (NMR) and desorption electrospray ionization mass spectrometry (DESI–MS) methods. Spectra obtained from the study of urine samples from individual patients with argininosuccinic aciduria (ASA), classic homocystinuria (HCY), classic methylmalonic acidemia (MMA), maple syrup urine disease (MSUD), phenylketonuria (PKU) and type II tyrosinemia (TYRO) were compared with six control patient urine samples using principal component analysis (PCA). Target molecule spectra were identified from the loading plots of PCA output and compared with known metabolic profiles from the literature and metabolite databases. Results obtained from the two techniques were then correlated to obtain a common list of molecules associated with the different diseases and metabolic pathways. The combined approach discussed here may prove useful in the rapid screening of biological fluids from sick patients and may help to improve the understanding of these rare diseases.

Keywords

Nuclear magnetic resonance (NMR)Desorption electrospray ionization (DESI)Mass spectrometryMetabolomicsInborn errors of metabolismPrincipal component analysis (PCA)

Copyright information

© Springer-Verlag 2006

Authors and Affiliations

  • Zhengzheng Pan
    • 1
  • Haiwei Gu
    • 3
  • Nari Talaty
    • 1
  • Huanwen Chen
    • 1
  • Narasimhamurthy Shanaiah
    • 1
  • Bryan E. Hainline
    • 2
  • R. Graham Cooks
    • 1
  • Daniel Raftery
    • 1
  1. 1.Department of ChemistryPurdue UniversityWest LafayetteUSA
  2. 2.Department of Pediatrics, Section of Pediatric Metabolism and GeneticsIndiana University School of MedicineIndianapolisUSA
  3. 3.Department of PhysicsPurdue UniversityWest LafayetteUSA