Study Of The Constituents Chemistry And Concerted Application Of Si-Wu-Tang Based On UPLC-QTOF MS

Analysis of traditional Chinese medicine compounds in traditional separation process inthe use of technology, such as HPLC, HPTLC analysis has a long analysis time, for itdepending highly of the standards and can only be found few chemicals in the Siwudecoction. Now appearing various UPLC, LC-MS technique has been increasinglyinvestigated and applied in this area, such as analysis speed is greatly increased,significantly reduce Labour intensity, in the absence of reference substance can also findmore Si-Wu chemical composition. This research uses the new technology and newmeans of scientific to understand Si-Wu Tang efficacy material base as well asconstitutes with change, to understand the regular of the Si-Wu Tang pairs more deeplyand provided more information on scientific and resonable use of TCM.Objective: Using ultra performance liquid chromatography coupled with ultraperformance liquid chromatography time-of-fight mass spectrometry (UPLC-TOF-MS)technology platform and computer aided technology to identify the chemicalcomposition and its compatibility of Siwu Decoction. Based on chemistry and concertedapplication，we put forward traditional Chinese medicine pairing.To investigate thechemical difference between decoctions of Radix Paeoniae Rubra and Radix PaeoniaeAlba, samples from legal market were compared using ultra-performance liquidchromatography-quadrupole time-of-flight mass spectrometry (UPLC-QTOF-MS). Toinvestigate the chemical difference between decoctions of Angelicae Sinensis andLigusticum Chuanxiong, samples from legal market were compared usingultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry(UPLC-QTOF-MS).Method: In this study mainly using UPLC-Q/TOF MS technology, and on the basis ofthis platform, provide several corresponding improvement measures to conduct the thorough research to the chemical composition of Siwu decoction. First by searchingfrom such a large number of literature databases and using Formular analyzer plug-in tocreate Siwu decoction of four kinds of single-agent genera（Rehmanmia、Paeonia、Angelica、Ligusticum）, then establish the chemical fingerprint of Siwu decotion.Masslynx4.1software is used to collect data-set to keep the data in the Excel table.Compared Siwu mixed decoction and four groups of samples with blank group to filternoise signal, constituents identification methods include comparing with referencecompounds, accurate m/z value analysis of TOF-MS data based on in-house software forautomatic tentative identification, using automatic tentative sourcer to analysis theorigin from Siwu decoction.The datasets were processed with t-test and p values sortingmethod to holistically compare the contents in Siwu Decoction. Based on UPLC/Q-TOFMS of Radix Paeoniae Rubra and Radix Paeoniae Alba, two single liquid medicinedecoction of chemical fingerprint. Data were statistically analyzed by MassLynx4.1software principal component analysis and orthogonal partial least-squares to latentstructures discriminate analysis. Constituents identification in Radix paeoniae rubra,Radix paeoniae alba in various samples of two groups methods include comparing withreference compounds, accurate m/z value analysis of TOF-MS data based on in-housesoftware for automatic tentative identification, and QTOF-MS/MS fragment analysis.Data from Angelicae Sinensis and Ligusticum Chuanxiong samples were statisticallyanalyzed by principal component analysis and orthogonal partial least-squares to latentstructures discriminate analysis. Constituents identification methods include comparingwith reference compounds, accurate m/z value analysis of TOF-MS data based onin-house software for automatic tentative identification, and QTOF-MS/MS fragmentanalysis.Result: Establish an in-house library, which includes the name, molecular formula,1000literatures of each published known compound.The separations of187chemical compounds from Siwu decoation were achieved and19multiple ion types from thatwere identified. The contents of pooled indivdual boiling extracts were higher than thatin co-boiling Siwu decoction.Only few of contents from co-boiling Siwu decoctionincrease significantly after boiling the individual crude drugs together. Only3signals inpositive and negative ion mode obviously increased, This work speculate that of boilingprocess may that only a very small amount of the chemical composition of the newgeneration produced or crude drugs of natural ingredients significant increased. Itindicates that oxypaeoniflorin and albiflorin are the most important differentialconstituents in the decoctions of Radix Paeoniae Rubra and Radix Paeoniae Alba,respectively. Moreover, content of compounds such as8-debenzoylpaeoniflorin,1’-O-benzoylsucrose, Mudanpioside F, Mudanpioside C/benzoloxypaeoniflorin,Mudanpioside E,(1S,2S,4R)-trans-2-hydroxy-1,8-cineole-B-D-glucopyranoside,saccharose, galloylpaeoniflorin/galloylalbiflorin may also be of significant differencebetween the two kinds of decoctions. Based on the MassLynx liquid mass workstation,through the literature review to establish the chemicals used in Angelicae Sinensis andLigusticum Chuanxiong fast qualitative and automatically retrieve mass spectrumdatabase, significantly improve the efficiency and accuracy of the chemical compositionof qualitative analysis. The separations of121chemical signals from Angelicae Sinensisand Ligusticum Chuanxiong decoction were achieved This study found that thetrisaccharide and compound that may contain butylidenephthalide structure were waterdecoction of Angelicae Sinensis and Ligusticum Chuanxiong two kind of differentcompounds.Conclusion: The present study using computer aided and instrument analysis discussedin the process of total decoction siwu decoction of the chemical composition change,found a small amounts of the chemical composition of the new generation. We willinvestigate the compound signal of new generation, reveal the mechanism of siwu tang efficacy material base of compatibility and clarify the scientific connotation ofcompatibility. This study found that the two markers were water decoction of RadixPaeoniae Rubra and Radix Paeoniae Alba two kind of different compounds, preliminarydiscusses the pharmacological effects of two important maker compounds, to clarify thenature of the differences in Radix Paeoniae Rubra and Radix Paeoniae Alba effectindirectly, for the study of red, Radix Paeoniae alba chemical composition difference inefficacy and provides the reference. It discusses the pharmacological effects of twoimportant maker compounds, to clarify the nature of the differences in AngelicaeSinensis and Ligusticum Chuanxiong effect indirectly, for the study of AngelicaeSinensis and Ligusticum Chuanxiong chemical composition difference in efficacy andprovides the reference.