目的:应用多元曲线分辨-交替最小二乘(MCR-ALS)法,对7-乙基-10-羟基喜树碱与喜树碱的色谱重叠峰进行分辨,并对杂质喜树碱进行定量。方法:以渐进因子分析(EFA)解析结果作为初始值对喜树碱与7-乙基-10-羟基喜树碱的色谱重叠峰进行 ALS 迭...目的:应用多元曲线分辨-交替最小二乘(MCR-ALS)法,对7-乙基-10-羟基喜树碱与喜树碱的色谱重叠峰进行分辨,并对杂质喜树碱进行定量。方法:以渐进因子分析(EFA)解析结果作为初始值对喜树碱与7-乙基-10-羟基喜树碱的色谱重叠峰进行 ALS 迭代优化,直至收敛。结果:采用此方法分辨所得光谱还原率高,定量结果的浓度值与真实值之间线性关系良好。结论:本方法用于药物色谱重叠峰分辨结果可靠。展开更多
Equations between the differential order and the maximum of the fractional-order differential for the specified peak signals are developed based on the variation of the maximum of the specified peak signals at differe...Equations between the differential order and the maximum of the fractional-order differential for the specified peak signals are developed based on the variation of the maximum of the specified peak signals at different orders. Also, equations between the differential order and the zero-crossing of the fractional-order differential of the specified peak signals are proposed according to the variation of the zero-crossing of the specified peak signals at different orders. Characteristic paramters of the Gaus- sian peak, Lorentzian peak, and Tsallis peak can be estimated using estimator I and estimator II which are obtained by the equations above. As a result, a new method is presented to resolve the overlapped peaks signal. Firstly, a fractional-order differential of the specified peak signals is obtained with the fractional-order differentiation filter. Then, characteristic paramters of the specified peak signals can be extracted using estimator I and estimator II. Finally, the Tsallis peak is used as a model to assign the overlapping peak signals correctly. Experimental results show that the proposed method is efficient and effective for the simulated overlapping peaks and detected overlapping voltammetric peak signals.展开更多
A chemometric method to determine selective ion by using non-negative immune algorithm （NNIA） was proposed. In the method, the mutual projections of the chromatographic profiles at different m/z channel are calculat...A chemometric method to determine selective ion by using non-negative immune algorithm （NNIA） was proposed. In the method, the mutual projections of the chromatographic profiles at different m/z channel are calculated using NNIA. Suppose a GC-MS data with m retention time points and n mass channels, the projections of the GC-MS data onto a chromatographic profile at a mass channel will form a mass spectrum of ln vector. If the chromatographic profile at a selective mass channel is used, the extracted mass spectrum will be a correct one. Therefore, by comparing the extracted mass spectrum with a reference spectrum, the selective ion can be identified, and the corresponding chromatographic profile can be obtained at the same time. GC-MS data of 40-pesticide mixture was investigated by the method. The results show that both the mass spectral and the chromatographic information of the interested components can be extracted from the overlapping signals, except for the special cases of isomeric components with very similar mass spectra.展开更多
文摘目的:应用多元曲线分辨-交替最小二乘(MCR-ALS)法,对7-乙基-10-羟基喜树碱与喜树碱的色谱重叠峰进行分辨,并对杂质喜树碱进行定量。方法:以渐进因子分析(EFA)解析结果作为初始值对喜树碱与7-乙基-10-羟基喜树碱的色谱重叠峰进行 ALS 迭代优化,直至收敛。结果:采用此方法分辨所得光谱还原率高,定量结果的浓度值与真实值之间线性关系良好。结论:本方法用于药物色谱重叠峰分辨结果可靠。
基金Supported by the Air Science Foundation of China (Grant No. 04D52032)
文摘Equations between the differential order and the maximum of the fractional-order differential for the specified peak signals are developed based on the variation of the maximum of the specified peak signals at different orders. Also, equations between the differential order and the zero-crossing of the fractional-order differential of the specified peak signals are proposed according to the variation of the zero-crossing of the specified peak signals at different orders. Characteristic paramters of the Gaus- sian peak, Lorentzian peak, and Tsallis peak can be estimated using estimator I and estimator II which are obtained by the equations above. As a result, a new method is presented to resolve the overlapped peaks signal. Firstly, a fractional-order differential of the specified peak signals is obtained with the fractional-order differentiation filter. Then, characteristic paramters of the specified peak signals can be extracted using estimator I and estimator II. Finally, the Tsallis peak is used as a model to assign the overlapping peak signals correctly. Experimental results show that the proposed method is efficient and effective for the simulated overlapping peaks and detected overlapping voltammetric peak signals.
基金financially supported by the National Natural Science Foundation of China (21175074)
文摘A chemometric method to determine selective ion by using non-negative immune algorithm （NNIA） was proposed. In the method, the mutual projections of the chromatographic profiles at different m/z channel are calculated using NNIA. Suppose a GC-MS data with m retention time points and n mass channels, the projections of the GC-MS data onto a chromatographic profile at a mass channel will form a mass spectrum of ln vector. If the chromatographic profile at a selective mass channel is used, the extracted mass spectrum will be a correct one. Therefore, by comparing the extracted mass spectrum with a reference spectrum, the selective ion can be identified, and the corresponding chromatographic profile can be obtained at the same time. GC-MS data of 40-pesticide mixture was investigated by the method. The results show that both the mass spectral and the chromatographic information of the interested components can be extracted from the overlapping signals, except for the special cases of isomeric components with very similar mass spectra.
