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偏最小二乘法和人工神经网络模型在氨氯地平、缬沙坦和氢氯噻嗪三元混合物分析中的不同应用。

Different approaches in Partial Least Squares and Artificial Neural Network models applied for the analysis of a ternary mixture of Amlodipine, Valsartan and Hydrochlorothiazide.

机构信息

Department of Analytical Chemistry, Faculty of Pharmacy, Cairo University, Kasr El-Aini Street, 11562 Cairo, Egypt.

Department of Analytical Chemistry, Faculty of Pharmacy, Cairo University, Kasr El-Aini Street, 11562 Cairo, Egypt.

出版信息

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Mar 25;122:744-50. doi: 10.1016/j.saa.2013.11.045. Epub 2013 Nov 20.

Abstract

Different chemometric models were applied for the quantitative analysis of Amlodipine (AML), Valsartan (VAL) and Hydrochlorothiazide (HCT) in ternary mixture, namely, Partial Least Squares (PLS) as traditional chemometric model and Artificial Neural Networks (ANN) as advanced model. PLS and ANN were applied with and without variable selection procedure (Genetic Algorithm GA) and data compression procedure (Principal Component Analysis PCA). The chemometric methods applied are PLS-1, GA-PLS, ANN, GA-ANN and PCA-ANN. The methods were used for the quantitative analysis of the drugs in raw materials and pharmaceutical dosage form via handling the UV spectral data. A 3-factor 5-level experimental design was established resulting in 25 mixtures containing different ratios of the drugs. Fifteen mixtures were used as a calibration set and the other ten mixtures were used as validation set to validate the prediction ability of the suggested methods. The validity of the proposed methods was assessed using the standard addition technique.

摘要

不同的化学计量学模型被应用于氨氯地平(AML)、缬沙坦(VAL)和氢氯噻嗪(HCT)在三元混合物中的定量分析,即传统的偏最小二乘法(PLS)和先进的人工神经网络(ANN)模型。PLS 和 ANN 分别应用于有和没有变量选择过程(遗传算法 GA)和数据压缩过程(主成分分析 PCA)的情况。所应用的化学计量学方法为 PLS-1、GA-PLS、ANN、GA-ANN 和 PCA-ANN。这些方法用于通过处理紫外光谱数据来对原料药和药物制剂中的药物进行定量分析。建立了一个 3 因子 5 水平的实验设计,得到了含有不同药物比例的 25 种混合物。其中 15 种混合物被用作校准集,其余 10 种混合物被用作验证集,以验证所提出方法的预测能力。所提出方法的有效性是通过标准加入技术进行评估的。

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