scholarly journals Simultaneous spectrophotometric quantification of dinitrobenzene isomers in water samples using multivariate calibration methods

2016 ◽  
Vol 154 ◽  
pp. 72-79 ◽  
Author(s):  
Tao Lu ◽  
Yuan Yuan ◽  
Yan Jiao ◽  
Zhining Wen ◽  
Lu Wang ◽  
...  
2012 ◽  
Vol 2012 ◽  
pp. 1-7 ◽  
Author(s):  
Saliha Sahin ◽  
Esra Isik ◽  
Cevdet Demir

The multivariate calibration methods—principal component regression (PCR) and partial least squares (PLSs)—were employed for the prediction of total phenol contents of four Prunella species. High performance liquid chromatography (HPLC) and spectrophotometric approaches were used to determine the total phenol content of the Prunella samples. Several preprocessing techniques such as smoothing, normalization, and column centering were employed to extract the chemically relevant information from the data after alignment with correlation optimized warping (COW). The importance of the preprocessing was investigated by calculating the root mean square error (RMSE) for the calibration set of the total phenol content of Prunella samples. The models developed based on the preprocessed data were able to predict the total phenol content with a precision comparable to that of the reference of the Folin-Ciocalteu method. PLS model seems preferable, because of its predictive and describing abilities and good interpretability of the contribution of compounds to the total phenol content. Multivariate calibration methods were constructed to model the total phenol content of the Prunella samples from the HPLC profiles and indicate peaks responsible for the total phenol content successfully.


Foods ◽  
2020 ◽  
Vol 9 (4) ◽  
pp. 486 ◽  
Author(s):  
Sergio Barbosa ◽  
Javier Saurina ◽  
Lluís Puignou ◽  
Oscar Núñez

In this study, the feasibility of non-targeted UHPLC-HRMS fingerprints as chemical descriptors to address the classification and authentication of paprika samples was evaluated. Non-targeted UHPLC-HRMS fingerprints were obtained after a simple sample extraction method and C18 reversed-phase separation. Fingerprinting data based on signal intensities as a function of m/z values and retention times were registered in negative ion mode using a q-Orbitrap high-resolution mass analyzer, and the obtained non-targeted UHPLC-HRMS fingerprints subjected to unsupervised principal component analysis (PCA) and supervised partial least squares regression-discriminant analysis (PLS-DA) to study sample discrimination and classification. A total of 105 paprika samples produced in three different regions, La Vera PDO and Murcia PDO, in Spain, and the Czech Republic, and all of them composed of samples of at least two different taste varieties, were analyzed. Non-targeted UHPLC-HRMS fingerprints demonstrated to be excellent sample chemical descriptors to achieve the authentication of paprika production regions with 100% sample classification rates by PLS-DA. Besides, the obtained fingerprints were also able to perfectly discriminate among the different paprika taste varieties in all the studied cases, even in the case of the different La Vera PDO paprika tastes (sweet, bittersweet, and spicy) which are produced in a very small region.


2003 ◽  
Vol 36 (24) ◽  
pp. 221-226
Author(s):  
Marko Mattila ◽  
Kari Koskinen ◽  
Kari Saloheimo

2000 ◽  
Vol 405 (1-2) ◽  
pp. 153-160 ◽  
Author(s):  
Javier Saurina ◽  
Santiago Hernández-Cassou ◽  
Esteve Fàbregas ◽  
Salvador Alegret

2014 ◽  
Vol 65 (9) ◽  
pp. 888
Author(s):  
Mao Hanping ◽  
Zhu Wenjing ◽  
Liu Hongyu

We assessed the feasibility of determining the nitrogen (N) and potassium (K) content of fresh, greenhouse-grown tomato leaves by using a new polarisation reflectance spectrum spectro-goniophotometer system developed by our research group and coupled with appropriate multivariate calibration methods. The main factors that affect the polarised reflectance characteristics of tomato leaves are discussed, including incident zenith angle, azimuth, detection zenith angle, and polariser angle. Orthogonal experiments and range analyses were performed to verify the optimum angle combination from the polarised reflectance parameters. Optimum angle combination experiments were then conducted to fine-tune the optimal parameters, which resulted in the following conditions: incident zenith angle, 60°; viewing zenith angle, 45°; polariser on light source, 0°; polariser on detector, 45°; and azimuth, 180°. On this basis, 122 fresh leaves of greenhouse-grown tomato were used to establish models of N and K content. Results showed that the performance of the iPLS-GA model under incident zenith angle 60° was superior to that of the other models. The optimal model for N was achieved with R = 0.9418 and root mean square error of prediction (RMSEP) = 0.519 in the prediction set; the optimal model for K was achieved with R = 0.8645 and RMSEP = 0.700 in the prediction set. The results show that it is feasible to measure the nutrient content of fresh, greenhouse-grown tomato leaves by polarisation reflectance spectroscopy with an appropriate multivariate calibration model under angle selection. This method allows for in-depth study of plant nutrient status and rapid detection at the single-leaf scale and has theoretical and practical significance.


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