1. Untargeted saliva metabonomics study of breast cancer based on ultra performance liquid chromatography coupled to mass spectrometry with HILICandRPLCseparations. Talanta 158（2016）351-360.
Fig. 1. Flowchart of UPLC-ESI-MS based saliva metabonomics analysis approach for BC.
Fig. 2. PCA score plots based on the data from (A) RPLC and (B) HILIC separation (■BC patients, △healthy individuals).
Fig. 3. PLS-DA score plots based on (A) RPLC data set, (B) HILIC data set, (C) combined data set and (D) Validation plot of the combined model obtained from 200 permutation tests. In plots of (A), (B) and (C), the BC and HC data are represented by square and triangle symbols, respectively. (■BC patients, △HC) In plot (D),R2 and Q2 are denoted by triangles and squares, respectively. (△R2, □Q2).
Fig. 4. S-plots based on the (A) RPLC data set and (B) HILIC data set. Twenty variables of the maximus VIP values were marked with a red square (VIP>1 and p<0.05).
Fig. 5. ROC analysis of 18 biomarkers in diagnosis of BC. (A) 13 up-regulated metabolites (B) 5 down-regulated metabolites.
Fig. 6. Heat map analysis of 18 peaks showing significantly different levels (p<0.0) between HC (n=25) and BC patients (n=30). Each row shows data for a specific metabolite and each column shows an individual. Different colors represent the relative peak intensities of the compounds detected in different samples. (relative intensity=the intensity of a metabolite/the highest intensity of the metabolite among all of the samples).
1、液相色谱质谱联用仪（Waters Xevo G2-XS Qtof）
主要性能参数：
高分辨质谱，MS分辨率可达40000（FWHM）；
离子源：ESI/APCI复合离子源；
灵敏度：1pg利血平，S/N=10000:1；
扫描速度：MS和MS/MS全质量扫描范围，30张图谱/秒；
扫描范围：MS/MS:20-4000 amu；
动态范围：5个数量级；
扫描模式：DDA、MSE等。
样品要求处理成溶液，高速离心（≥12000 rpm）取上清，溶液中不得含非挥发性的酸、碱、盐或表面活性剂等成分。生物样品要求脱盐、除蛋白、过SPE柱净化，请在样品委托测试单上详细填写样品外观、性质及所选用溶剂。
代谢组学主要研究的是作为各种代谢路径的底物和产物的小分子代谢物（MW<1500）。其样品主要是血浆或者血清、尿液、唾液、以及细胞和组织的提取液，主要技术手段是核磁共振仪（NMR）、液相色谱质谱联用（LC-MS）、气相色谱质谱联用（GC-MS）。通过检测一系列样品的谱图，再结合统计学模式识别方法，找出差异质量峰进行定性定量分析，发掘潜在生物标记物和分子机理，目前代谢组学的研究策略主要包括非靶向和靶向代谢组学分析两种。
非靶向代谢组学分析
非靶向代谢组学即发现代谢组学，主要是将对照组和实验组的代谢物进行比对，找出两组间的差异代谢物同时进行化学结构的鉴定，进一步解释差异代谢物及其参与的代谢通路与相关生物学过程的关系。该平台主要提供基于LC-MS的非靶向代谢组学分析。
非靶向代谢技术流程