Cubbon Simon, Bradbury Timothy, Wilson Julie, Thomas-Oates Jane
Department of Chemistry, University of York, Heslington, York, YO10 5DD, UK.
Anal Chem. 2007 Dec 1;79(23):8911-8. doi: 10.1021/ac071008v. Epub 2007 Oct 31.
High-performance liquid chromatography (LC) coupled to mass spectrometry (MS) is increasingly being used for urinary metabonomic studies. Most studies utilize reversed-phase separation techniques, which are not suited to retaining highly polar analytes. Metabonomic studies should encompass a representative "fingerprint" that contains the largest amount of information possible. In this work, we have analyzed human urine samples with LC-MS, comparing traditional reversed-phase separation with hydrophilic interaction chromatography (HILIC), using both positive and negative electrospray ionization modes. The resulting data were analyzed using principal components analysis and partial least-squares-discriminant analysis. Discriminant models were developed for the response variables gender, diurnal variation, and age and were evaluated using external test sets to classify their predictive ability. The developed models using both positive and negative ionization mode data for reversed-phase and HILIC separations were very comparable, indicating that HILIC is a suitable method for increasing the fingerprint coverage for LC-MS metabonomic studies.
高效液相色谱（LC）与质谱（MS）联用越来越多地用于尿液代谢组学研究。大多数研究采用反相分离技术，这种技术不适用于保留高极性分析物。代谢组学研究应包含一个具有代表性的“指纹图谱”，该图谱应尽可能包含大量信息。在这项工作中，我们使用LC-MS分析了人类尿液样本，将传统的反相分离与亲水作用色谱（HILIC）进行了比较，同时使用了正离子和负离子电喷雾电离模式。使用主成分分析和偏最小二乘判别分析对所得数据进行了分析。针对响应变量性别、昼夜变化和年龄建立了判别模型，并使用外部测试集对其预测能力进行了评估。使用反相和HILIC分离的正离子和负离子电离模式数据建立的模型具有很高的可比性，这表明HILIC是一种增加LC-MS代谢组学研究指纹图谱覆盖率的合适方法。
