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Prediction of the flash point of fragrances by raman spectroscopy and multivariate calibration
Flavour and Fragrance Journal ( IF 2.6 ) Pub Date : 2020-04-20 , DOI: 10.1002/ffj.3577
Robson B. Godinho 1, 2 , Mauricio C. Santos 2 , Christian Quellet 2 , Ronei J. Poppi 1
Affiliation  

In this work, we investigated the use of Raman spectroscopy for rapid, nondestructive, and low‐cost determination of the flash point in fragrances. For this purpose, multivariate calibration based on partial least squares regression was applied to correlate the fragrances Raman spectra with the respective flash point estimated by the ASTM D7094‐04 method. To perform this study, 32 fragrances having distinct odor profiles were chosen (referred to as “fragrance type” in the following), corresponding to a total of 81 batches produced in both factory and laboratory. For the samples in the prediction set, the correlation coefficient for the linear adjust between the flash point estimated by proposed methodology and the ASTM method was 0.9901, and the largest absolute error was 5.2°C. The proposed methodology presented an inverse of the analytical sensitivity of 2.1°C, that is, the minimum flash point difference which is discernible by the model. The results demonstrated that the proposed method is comparable to the standard method for analyzing the flash points of fragrances.

中文翻译:

通过拉曼光谱和多元校准预测香料的闪点

在这项工作中,我们研究了使用拉曼光谱法快速,无损且低成本地测定香水中的闪点。为此,应用了基于偏最小二乘回归的多元校准,以将香气拉曼光谱与通过ASTM D7094-04方法估算的各个闪点相关联。为了进行这项研究,选择了32种具有不同气味特征的香料(以下称为“香型”),对应于工厂和实验室生产的总共81批次。对于预测集中的样本,通过拟议方法估算的闪点与ASTM方法之间的线性调整相关系数为0.9901,最大绝对误差为5.2°C。拟议的方法提出了2.1°C的分析灵敏度的倒数,即模型可识别的最小闪点差。结果表明,所提出的方法与分析香水闪点的标准方法相当。
更新日期:2020-04-20
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