title: VIZR--an automated chemometric technique for metabolic profiling.
abstract: A chemometric technique, visual interpretation of z-score ratios (VIZR), written in the open source code R, has been developed to identify metabolic differences between individual biosamples and a control group. To demonstrate the capabilities of VIZR, 49 urine samples were collected from healthy volunteers: 41 samples were collected randomly following a normal dietary routine and 7 test samples were collected after dietary supplementation with either ibuprofen or alcoholic beverages. An eighth test sample was prepared by 50% dilution of a control sample. Sample analysis was conducted by (1)H nuclear magnetic resonance (NMR) spectroscopy and the collected data were subjected to VIZR analysis, which successfully discriminated each of the 8 test samples from the 41 control samples. In addition, VIZR analysis revealed the NMR spectral regions responsible for the disparity between the individual test samples and the control group. The self-normalizing nature of the VIZR calculation provides a robust analysis independent of dilution effects, which is especially important in urine analyses. Potential applications of VIZR include high-throughput data analysis for toxicological profiling, disease diagnosis, and biomarker identification in any type of biosample for which a control dataset can be established. Although demonstrated herein for the statistical analysis of (1)H NMR data, the VIZR program is platform independent and could be applied to digitized metabolic datasets acquired using other techniques including hyphenated mass spectrometry measurements.
authors.affiliation: Department of Chemistry, University of California, Riverside, CA, 92521, USA.
authors.forename: Gregory A
authors.initials: GA
authors.lastname: Barding
authors.forename: Daniel J
authors.initials: DJ
authors.lastname: Orr
authors.forename: Sumukh M
authors.initials: SM
authors.lastname: Sathnur
authors.forename: Cynthia K
authors.initials: CK
authors.lastname: Larive
mesh_terms: D000434:Alcoholic Beverages / Q000032:analysis; D018712:Analgesics, Non-Narcotic / Q000494:pharmacology; D005260:Female; D006801:Humans; D007052:Ibuprofen / Q000494:pharmacology; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008297:Male; D055442:Metabolome / Q000187:drug effects; D055432:Metabolomics / Q000379:methods*; D016482:Urinalysis / Q000379:methods*
chemical_list: D018712:Analgesics, Non-Narcotic; D007052:Ibuprofen