基于超高效液相色谱联用高分辨质谱自动解析方法的金银花不同加工方式分析

金银花干燥加工方式直接影响其药用价值及经济效益。 采用基于超高效液相色谱联用静电场轨道阱高分辨质谱的非靶向代谢组学技术结合化学计量学自动化数据分析策略，分析了不同加工方式对金银花中化学成分的影响。金银花样品经甲醇-水（8∶2，体积比）溶液超声提取30 min，两次离心后取上清液，以Waters Acquity UPLC HSS T3色谱柱（2.1×100 mm， 1.8 μm）分离，乙腈-水溶液（均含有体积分数0.1%的甲酸）进行梯度洗脱。高分辨质谱选择正离子扫描模式（ESI+）并采用FULL MS/DD-MS2（TOP4）模式完成数据采集。在自动化解析方法软件平台对仪器采集的原始信号直接解析，鉴定出绿原酸、芦丁和异槲皮苜等16种差异性化合物。在化学成分解析的基础上，利用层次聚类分析和主成分分析等方法评价了晒干、阴干、电热烘干、烘房烘干、热泵烘干和真空冷冻干燥这6种加工方式获得的金银花样品品质差异。真空冷冻干燥、烘房烘干和热泵干燥等加工方式能够获得外观特征优质的金银花。在真空冷冻干燥方式下，金银花样品中的抗氧化功能性成分能够得到更好的保存。

Automatic Data Analysis Strategy Coupled with Q Exactive High Resolution Mass Spectrometry for Studying Different Industrial Process of Lonicerae Japonicae Flos

The medicinal value and economical benefit of Lonicerae Japonicae Flos are affected directly by the processing methods. The present work investigates the metabolites from six types of Lonicerae Japonicae Flos sample processed by different drying methods， which is accomplished by a methodology introducing an automatic chemometric ultrahigh performance liquid chromatography-high resolution mass spectrometry （UHPLC-HRMS） data analysis methodology in combination with untargeted metabolomics. Samples of six processing methods are collected， i.e.， sun drying， shade drying， oven drying， hot chamber drying， hot pump drying and vacuum freeze drying. The samples are ultrasonically extracted by methanol-water （volume ratio 8∶2） for 30 min and centrifuged twice. The supernatant is separated on a Waters Acquity UPLC HSS T3 （2.1×100 mm， 1.8 μm） column， and gradiently eluted with acetonitrile-water （both with 0.1%（volume fraction） formic acid） solution. The HRMS acquisition mode is FULL MS/DD-MS² （TOP4） in a positive ionization mode. The raw UHPLC-HRMS files are used for data analysis and 16 metabolites are identified in AntDAS. Finally， hierarchical clustering analysis and principal component analysis are used for discriminating samples from various processing methods. High quality samples with good appearance characteristics can be obtained by vacuum freeze drying， hot chamber drying and heat pump drying. Moreover， the antioxidant components are well preserved under vacuum freeze drying.