Quantitative profiling of polar metabolites in herbal medicine injections for multivariate statistical evaluation based on independence principal component analysis.
Quantitative profiling of polar metabolites in herbal medicine injections for multivariate statistical evaluation based on independence principal component analysis.
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DOI：
10.1371/journal.pone.0105412
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发表时间：
2014
期刊：
影响因子：
3.7
通讯作者：
Gao X
中科院分区：
文献类型：
--
作者：
Jiang M;Jiao Y;Wang Y;Xu L;Wang M;Zhao B;Jia L;Pan H;Zhu Y;Gao X
植物源性初级代谢产物广泛存在于中药注射剂中，但往往被忽视控制。由于对亲水性物质的偏向性限制，常规应用的反相色谱指纹图谱技术通常难以检测到极性较强的初级代谢产物，如色氨酸、氨基酸、有机酸等。在这项研究中，开发了一种质子核磁共振（1H NMR）分析方法，用于有效识别和定量小极性分子，主要是HMI中的初级代谢产物。以常用药物丹红注射液为模型。利用所开发的方法，23个初级代谢物连同7多酚酸同时鉴定，其中13个代谢物与完全分离的质子信号进行定量，并用于进一步的多变量质量控制分析。该方法具有良好的线性、精密度、重复性、稳定性和准确度。基于独立主成分分析（IPCA），对13种代谢产物的含量进行了表征，并将其降维为前两个独立主成分（IPC）。然后用IPC 1和IPC 2计算χ2和Hotelling T2控制图的控制上限（99%置信椭球）。通过构建的控制上限，将该方法成功应用于36批DHI中琥珀酸、丙二酸、葡萄糖、果糖、丹参酸和原儿茶醛的检测。综合策略提供了一个可靠的方法来确定和量化多个极性代谢产物的DHI在一个指纹图谱，它也有助于建立IPCA模型的多元统计评价的HMIs。
Botanical primary metabolites extensively exist in herbal medicine injections (HMIs), but often were ignored to control. With the limitation of bias towards hydrophilic substances, the primary metabolites with strong polarity, such as saccharides, amino acids and organic acids, are usually difficult to detect by the routinely applied reversed-phase chromatographic fingerprint technology. In this study, a proton nuclear magnetic resonance (1H NMR) profiling method was developed for efficient identification and quantification of small polar molecules, mostly primary metabolites in HMIs. A commonly used medicine, Danhong injection (DHI), was employed as a model. With the developed method, 23 primary metabolites together with 7 polyphenolic acids were simultaneously identified, of which 13 metabolites with fully separated proton signals were quantified and employed for further multivariate quality control assay. The quantitative 1H NMR method was validated with good linearity, precision, repeatability, stability and accuracy. Based on independence principal component analysis (IPCA), the contents of 13 metabolites were characterized and dimensionally reduced into the first two independence principal components (IPCs). IPC1 and IPC2 were then used to calculate the upper control limits (with 99% confidence ellipsoids) of χ2 and Hotelling T2 control charts. Through the constructed upper control limits, the proposed method was successfully applied to 36 batches of DHI to examine the out-of control sample with the perturbed levels of succinate, malonate, glucose, fructose, salvianic acid and protocatechuic aldehyde. The integrated strategy has provided a reliable approach to identify and quantify multiple polar metabolites of DHI in one fingerprinting spectrum, and it has also assisted in the establishment of IPCA models for the multivariate statistical evaluation of HMIs.
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影响因子：
12.3
作者：
Lee SI;Batzoglou S
通讯作者：
Batzoglou S
DOI：
10.1016/s0021-9673(01)95945-x
发表时间：
1991-08-09
期刊：
JOURNAL OF CHROMATOGRAPHY
影响因子：
--
作者：
HUSEK, P
通讯作者：
HUSEK, P
DOI：
10.1016/0165-022x(88)90012-7
发表时间：
1988-03-01
影响因子：
--
作者：
INGLIS, AS;BARTONE, NA;FINLAYSON, JR
通讯作者：
FINLAYSON, JR
DOI：
10.1016/s0021-9673(01)88209-1
发表时间：
1983-01-01
期刊：
JOURNAL OF CHROMATOGRAPHY
影响因子：
--
作者：
MOPPER, K;JOHNSON, L
通讯作者：
JOHNSON, L
影响因子：
2.7
作者：
Kong W;Vanderburg CR;Gunshin H;Rogers JT;Huang X
通讯作者：
Huang X