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首页> 外文期刊>Journal of chromatography, B. Analytical technologies in the biomedical and life sciences >A modified multiscale peak alignment method combined with trilinear decomposition to study the volatile/heat-labile components in Ligusticum chuanxiong Hort - Cyperus rotundus rhizomes by HS-SPME-GC/MS
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A modified multiscale peak alignment method combined with trilinear decomposition to study the volatile/heat-labile components in Ligusticum chuanxiong Hort - Cyperus rotundus rhizomes by HS-SPME-GC/MS

机译：一种改进的多尺度峰对准方法，结合三线性分解，研究了HS-SPME-GC / MS的川芎挥发性/热不稳定组成

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Head Space/Solid Phase Micro-Extraction (HS-SPME) coupled with Gas Chromatography/Mass Spectrometer (GC/MS) was used to determine the volatile/heat-labile components in Ligusticum chuanxiong Hort - Cyperus rotundus rhizomes. Facing co-eluting peaks in k samples, a trilinear structure was reconstructed to obtain the second-order advantage. The retention time (RT) shift with multi-channel detection signals for different samples has been vital in maintaining the trilinear structure, thus a modified multiscale peak alignment (mMSPA) method was proposed in this paper. The peak position and peak width of representative ion profile were firstly detected by mMSPA using Continuous Wavelet Transform with Haar wavelet as the mother wavelet (Haar CWT). Then, the raw shift was confirmed by Fast Fourier Transform (FFT) cross correlation calculation. To obtain the optimal shift, Haar CWT was again used to detect the subtle deviations and be amalgamated in calculation. Here, to ensure there is no peaks shape alternation, the alignment was performed in local domains of data matrices, and all data points in the peak zone were moved via linear interpolation in non-peak parts. Finally, chemical components of interest in Ligusticum chuanxiong Hort - Cyperus rotundus rhizomes were analyzed by HS-SPME-GCMS and mMSPA-alternating trilinear decomposition (ATLD) resolution. As a result, the concentration variation between herbs and their pharmaceutical products can provide a scientific basic for the quality standard establishment of traditional Chinese medicines.
机译：与气相色谱/质谱仪（GC / MS）偶联的头部空间/固相微萃取（HS-SPME）用于确定Ligustercum Chuanxiong Hort - Cypetus圈子根茎中的挥发性/热不稳定组分。面向K样品中的共同洗脱峰，重建三线结构以获得二阶优势。对于不同样品的具有多通道检测信号的保留时间（RT）转换在保持三线性结构方面一直至关重要，因此在本文中提出了改进的多尺度峰值对准（MMSPA）方法。首先通过MMSPA使用连续小波变换与HAAR小波作为母小波（HAAR CWT）的MMSPA检测代表性离子分布的峰值位置和峰宽。然后，通过快速傅里叶变换（FFT）交叉相关计算来确认原始移位。为了获得最佳变化，再次用于检测微妙的偏差并在计算中进行合并。这里，为了确保没有峰值形状交替，在数据矩阵的局域中执行对准，并且峰值区域中的所有数据点通过非峰值部分的线性插值移动。最后，通过HS-SPME-GCMS和MMSPA交替的三轴分解（ATLD）分辨率分析了Ligusticum川芎霍姆斯霍普斯霍姆斯 - 豆荚子石瘤的感兴趣的化学成分。结果，草药及其制药产品之间的浓度变化可以为中药质量标准建立提供科学基础。

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