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首页> 外文期刊>European journal of pharmaceutics and biopharmaceutics: official journal of Arbeitsgemeinschaft fuer Pharmazeutische Verfahrenstechnik e.V >Comparison of NIR chemical imaging with conventional NIR, Raman and ATR-IR spectroscopy for quantification of furosemide crystal polymorphs in ternary powder mixtures
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Comparison of NIR chemical imaging with conventional NIR, Raman and ATR-IR spectroscopy for quantification of furosemide crystal polymorphs in ternary powder mixtures

机译：近红外光谱化学成像与常规近红外光谱，拉曼光谱和ATR-IR光谱的比较，用于定量三元粉末混合物中的呋塞米晶体多晶型物

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摘要

The aim of this study was to evaluate the ability of near-infrared chemical imaging (NIR-CI), near-infrared (NIR), Raman and attenuated-total-reflectance infrared (ATR-IR) spectroscopy to quantify three polymorphic forms (I, II, III) of furosemide in ternary powder mixtures. For this purpose, partial least-squares (PLS) regression models were developed, and different data preprocessing algorithms such as normalization, standard normal variate (SNV), multiplicative scatter correction (MSC) and 1st to 3rd derivatives were applied to reduce the influence of systematic disturbances. The performance of the methods was evaluated by comparison of the standard error of cross-validation (SECV), R2, and the ratio performance deviation (RPD). Limits of detection (LOD) and limits of quantification (LOQ) of all methods were determined. For NIR-CI, a SECVcorr-spec and a SECV single-pixel corrected were calculated to assess the loss of accuracy by taking advantage of the spatial information. NIR-CI showed a SECV corr-spec (SECVsingle-pixel corrected) of 2.82% (3.71%), 3.49% (4.65%), and 4.10% (5.06%) for form I, II, III. NIR had a SECV of 2.98%, 3.62%, and 2.75%, and Raman reached 3.25%, 3.08%, and 3.18%. The SECV of the ATR-IR models were 7.46%, 7.18%, and 12.08%. This study proves that NIR-CI, NIR, and Raman are well suited to quantify forms I-III of furosemide in ternary mixtures. Because of the pressure-dependent conversion of form II to form I, ATR-IR was found to be less appropriate for an accurate quantification of the mixtures. In this study, the capability of NIR-CI for the quantification of polymorphic ternary mixtures was compared with conventional spectroscopic techniques for the first time. For this purpose, a new way of spectra selection was chosen, and two kinds of SECVs were calculated to achieve a better comparability of NIR-CI to NIR, Raman, and ATR-IR.
机译：这项研究的目的是评估近红外化学成像（NIR-CI），近红外（NIR），拉曼光谱和衰减全反射红外（ATR-IR）光谱对三种多晶型（I ，II，III）中的速尿在三元粉末混合物中。为此，开发了偏最小二乘（PLS）回归模型，并应用了不同的数据预处理算法，例如归一化，标准正态变量（SNV），乘法散射校正（MSC）和一阶至三阶导数，以减少系统性干扰。通过比较交叉验证的标准误差（SECV），R2和比率性能偏差（RPD）来评估方法的性能。确定所有方法的检出限（LOD）和定量限（LOQ）。对于NIR-CI，计算SECVcorr规范和SECV单像素校正后可以利用空间信息来评估准确性的损失。 NIR-CI对形式I，II，III的SECV corr-spec（SECV单像素校正）显示为2.82％（3.71％），3.49％（4.65％）和4.10％（5.06％）。 NIR的SECV为2.98％，3.62％和2.75％，拉曼光谱分别为3.25％，3.08％和3.18％。 ATR-IR模型的SECV分别为7.46％，7.18％和12.08％。这项研究证明，NIR-CI，NIR和拉曼非常适合定量三元混合物中速尿的形式I-III。由于形式II至形式I的压力依赖性转化，发现ATR-1R不适合用于混合物的精确定量。在这项研究中，NIR-CI定量多态三元混合物的能力首次与常规光谱技术进行了比较。为此，选择了一种新的光谱选择方式，并计算了两种SECV，以实现NIR-CI与NIR，拉曼和ATR-IR更好的可比性。

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