Novel software-based method to classify structurally similar compounds combined with high performance liquid chromatography-quadrupole time of flight mass spectrometry to identify complex components of herbal medicines.
Novel software-based method to classify structurally similar compounds combined with high performance liquid chromatography-quadrupole time of flight mass spectrometry to identify complex components of herbal medicines.
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DOI：
10.1016/j.chroma.2012.09.045
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发表时间：
2012-11
期刊：
影响因子：
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通讯作者：
Q. Shan;Gang Cao;H. Cai;X. Cong;B. Cai
中科院分区：
文献类型：
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作者：
Q. Shan;Gang Cao;H. Cai;X. Cong;B. Cai
中草药的成分通常是极其复杂的，属于数百个化合物类别，具有不同的化学和物理性质。HMS的充分表征对于识别单个化学成分并为确定哪些成分对特定药用植物的治疗效果负责提供第一步是非常重要的。在本研究中，开发了一种基于软件的新方法来对结构相似的化合物进行分类，并将其与高效液相色谱/四极杆飞行时间质谱仪(HPLC-QTOF-MS)相结合，以鉴定薄荷提取物中的单独成分。共鉴定出33个化合物，其中9个为首次报道的新的次要成分。并对提取的样品进行了半定量分析。进行了软件验证和健壮性测试。这项研究的结果证明了这一策略的巨大潜力，将基于结构相似性的分类与高效液相-定量飞行时间-质谱仪相结合，用于识别和定量HMS及其相关产品中的复杂成分。
The components of herbal medicines (HMs) are usually extremely complex, belonging to hundreds of compound classes with diverse chemical and physical properties. Full characterization of HMs is hugely important in order to identify the individual chemical constituents and provide a first step toward determining which components are responsible for the therapeutic effects of a particular medical plant. In this study, a novel software-based approach was developed to classify structurally similar compounds, and this was combined with high performance liquid chromatography/quadrupole time-of-flight mass spectrometry (HPLC–QTOF-MS) to identify the individual components in an extract of Mentha haplocalyx. A total of 33 compounds were tentatively identified in samples of M. haplocalyx extract, including 9 new minor constituents reported for the first time. Semi-quantitative analysis of the extract sample was also carried out. Software validation and robustness tests were performed. The results of this study demonstrate the enormous potential of this strategy, using classification based on structural similarity together with HPLC–QTOF-MS, for the identification and quantification of complex components in HMs and related products.