Moros Javier, Galipienso Nieves, Vilches Rocío, Garrigues Salvador, de la Guardia Miguel
Department of Analytical Chemistry, Universitat de Valencia, Edifici Jeroni Muñoz, 50th Dr. Moliner, 46100, Burjassot, Valencia, Spain.
Anal Chem. 2008 Oct 1;80(19):7257-65. doi: 10.1021/ac800781c. Epub 2008 Sep 9.
A new method has been developed for the fast and nondestructive direct determination of heroin in seized street illicit drugs using partial least-squares regression analysis of diffuse reflectance near-infrared spectra. Data were obtained from untreated samples placed in standard glass chromatography vials. A heterogeneous population of 31 samples, previously analyzed by a reference method, was employed to build the calibration model and to have a separated validation set. Based on the use of zero-order data for a calibration set of 21 samples, after standard normal variate and quadratic linear removed baseline correction (detrending), in the wavelength range from 1111 to 1647 nm, 8 PLS factors were enough to obtain a root-mean-square error of prediction of 1.3% w/w, with a quality coefficient of 10% for the estimation of the accuracy error in the prediction of heroin concentration in unknown samples and a residual predictive deviation of 5.4.
已开发出一种新方法，通过对漫反射近红外光谱进行偏最小二乘回归分析，快速且无损地直接测定缉获的街头非法毒品中的海洛因。数据取自置于标准玻璃色谱瓶中的未经处理的样品。采用先前通过参考方法分析的31个样品的异质群体来建立校准模型并拥有一个单独的验证集。基于对21个样品的校准集使用零阶数据，在进行标准正态变量变换和二次线性去除基线校正（去趋势化）后，在1111至1647 nm波长范围内，8个偏最小二乘因子足以获得预测均方根误差为1.3% w/w，在预测未知样品中海洛因浓度时估计准确度误差的质量系数为10%，以及剩余预测偏差为5.4。
