Cairo University, Faculty of Pharmacy, Analytical Chemistry Department, 13 Kasr-El Aini St, 11562 Cairo, Egypt.
Badr University in Cairo, School of Pharmacy and Pharmaceutical Industries, Chemistry Department, Cairo Suez St, Badr City, 11829 Cairo, Egypt.
J AOAC Int. 2020 Jan 1;103(1):257-264. doi: 10.5740/jaoacint.19-0140.
Chemometrics is a discipline that allows the spectral resolution of drugs in a complicated matrix (e.g., environmental water samples) as an alternative to chromatographic methods.
Three analgesics were traced in wastewater samples with simple and cost-effective multivariate approaches using spectrophotometric data.
Four chemometric approaches were applied for the simultaneous determination of diclofenac, paracetamol, and ibuprofen. Partial least squares (PLS), principal component regression (PCR), artificial neural networks (ANN), and multivariate curve resolution (MCR)-alternating least squares (ALS) were selected. The presented methods were compared and validated for their qualitative and quantitative analyses. Moreover, statistical comparison between the results obtained by the proposed methods and the official methods showed no significant differences.
The proposed multivariate calibrations were accurate and specific for quantitative analysis of the studied components. MCR-ALS is the only method that has the capacity for both the quantitative and qualitative analysis of the studied drugs.
Four chemometric approaches were used for analysis of severally overlapped ternary mixture of three analgesics. The analytical performance of PCR, PLS, MCR-ALS, and ANN was compared and validated in terms of root mean square error of calibration (RMSEC), SE of prediction, and recoveries. ANN gave the highest predicted concentrations with the lowest RMSEC and root mean square error of prediction. MCR-ALS has the capacity for both qualitative and quantitative measurement. The methods have been effectively applied for real samples and compared to official methods.
化学计量学是一种允许在复杂基质（例如环境水样）中对药物进行光谱解析的学科，可作为色谱方法的替代方法。
使用分光光度数据，通过简单且具有成本效益的多元方法在废水中追踪三种镇痛药。
应用了四种化学计量学方法来同时测定双氯芬酸、扑热息痛和布洛芬。选择了偏最小二乘法（PLS）、主成分回归（PCR）、人工神经网络（ANN）和多元曲线分辨（MCR）-交替最小二乘法（ALS）。对所提出的方法进行了比较和验证，以进行定性和定量分析。此外，所提出的方法与官方方法获得的结果之间的统计比较没有显示出显着差异。
所提出的多元校准方法对于所研究成分的定量分析是准确且特异的。MCR-ALS 是唯一一种具有定量和定性分析所研究药物能力的方法。
使用了四种化学计量学方法来分析三种镇痛药的三元混合物的严重重叠。比较和验证了 PCR、PLS、MCR-ALS 和 ANN 在校准均方根误差（RMSEC）、预测标准误差和回收率方面的分析性能。ANN 以最低的 RMSEC 和预测均方根误差给出了最高的预测浓度。MCR-ALS 具有定性和定量测量的能力。该方法已有效地应用于实际样品，并与官方方法进行了比较。
