A Comparative Study of Elution Gradients in UPLC-TOF-MS-Based Metabonomics Research

• DOI: 10.1365/s10337-010-1746-z
• Publication Date: 2010-09-20T07:50:58Z
• Authors: Jinchun Xing; Lijuan Yan; Jie Zhang; Lin Lin; Yao Gao; Wengui Chen; Xiuyu Song; Xiaomei Yan; Wei Hang; Benli Huang
• Keywords: 0301 basic medicine; 03 medical and health sciences; Ultra performance liquid chromatography; Metabonic study; Time-of-flight mass spectrometry; 500

Serum and urine samples from patients with type 2 diabetes mellitus and control samples were analyzed by UPLC-TOF-MS; fast and slow separation gradients were compared using both positive and negative ionization modes. The resulting data were analyzed using partial least squares discriminant analysis (PLS-DA), and models were developed to differentiate between patient and control samples. The models were evaluated using external test sets to classify their predictive ability. Under both fast and slow gradient conditions, the PLS-DA models generated using serum samples were more robust than those generated using urine samples, and the positive ionization mode produced better differentiation and higher classification rates than negative ionization mode. In addition, fast gradient conditions were found to have a comparable ability for differentiation to slow gradient conditions.