Relevant bibliographies by topics / Interval PLS (iPLS)

Academic literature on the topic 'Interval PLS (iPLS)'

Author: Grafiati
Published: 10 December 2022
Last updated: 28 January 2023

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Journal articles on the topic "Interval PLS (iPLS)"

1

Jiao, Long, Shan Bing, Xiaofeng Zhang, and Hua Li. "Interval partial least squares and moving window partial least squares in determining the enantiomeric composition of tryptophan by using UV-Vis spectroscopy." Journal of the Serbian Chemical Society 81, no. 2 (2016): 209–18. http://dx.doi.org/10.2298/jsc150227065j.

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The application of interval partial least squares (IPLS) and moving window partial least squares (MWPLS) to the enantiomeric analysis of tryptophan (Trp) was investigated. A UV-Vis spectroscopy method for determining the enantiomeric composition of Trp was developed. The calibration model was built by using partial least squares (PLS), IPLS and MWPLS respectively. Leave-one-out cross validation and external test validation were used to assess the prediction performance of the established models. The validation result demonstrates the established full-spectrum PLS model is impractical for quantifying the relationship between the spectral data and enantiomeric composition of L-Trp. On the contrary, the developed IPLS and MWPLS model are both practicable for modeling this relationship. For the IPLS model, the root mean square relative error (RMSRE) of external test validation and leave-one-out cross validation is 4.03 and 6.50 respectively. For the MWPLS model, the RMSRE of external test validation and leave-one-out cross validation is 2.93 and 4.73 respectively. Obviously, the prediction accuracy of the MWPLS model is higher than that of the IPLS model. It is demonstrated UV-Vis spectroscopy combined with MWPLS is a commendable method for determining the enantiomeric composition of Trp. MWPLS is superior to IPLS for selecting spectral region in UV-Vis spectroscopy analysis.
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2

Ju, Wei, Changhua Lu, Yujun Zhang, Weiwei Jiang, Jizhou Wang, Yi Bing Lu, and Feng Hong. "Characteristic wavelength selection of volatile organic compounds infrared spectra based on improved interval partial least squares." Journal of Innovative Optical Health Sciences 12, no. 02 (March 2019): 1950005. http://dx.doi.org/10.1142/s1793545819500056.

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As important components of air pollutant, volatile organic compounds (VOCs) can cause great harm to environment and human body. The concentration change of VOCs should be focused on in real-time environment monitoring system. In order to solve the problem of wavelength redundancy in full spectrum partial least squares (PLS) modeling for VOCs concentration analysis, a new method based on improved interval PLS (iPLS) integrated with Monte-Carlo sampling, called iPLS-MC method, was proposed to select optimal characteristic wavelengths of VOCs spectra. This method uses iPLS modeling to preselect the characteristic wavebands of the spectra and generates random wavelength combinations from the selected wavebands by Monte-Carlo sampling. The wavelength combination with the best prediction result in regression model is selected as the characteristic wavelengths of the spectrum. Different wavelength selection methods were built, respectively, on Fourier transform infrared (FTIR) spectra of ethylene and ethanol gas at different concentrations obtained in the laboratory. When the interval number of iPLS model is set to 30 and the Monte-Carlo sampling runs 1000 times, the characteristic wavelengths selected by iPLS-MC method can reduce from 8916 to 10, which occupies only 0.22% of the full spectrum wavelengths. While the RMSECV and correlation coefficient (Rc) for ethylene are 0.2977 and 0.9999[Formula: see text]ppm, and those for ethanol gas are 0.2977 ppm and 0.9999. The experimental results show that the iPLS-MC method can select the optimal characteristic wavelengths of VOCs FTIR spectra stably and effectively, and the prediction performance of the regression model can be significantly improved and simplified by using characteristic wavelengths.
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3

Gao, Hong Zhi, Qi Peng Lu, and Fu Rong Huang. "Reagentless near-Infrared Determination of Cholesterol in Undiluted Human Serum Using Interval Partial Least Square." Advanced Materials Research 345 (September 2011): 128–33. http://dx.doi.org/10.4028/www.scientific.net/amr.345.128.

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In order to determination of cholesterol in human serum with no reagent using near-infrared (NIR) spectroscopy. Interval partial least square (iPLS) was proposed as an effective variable selection approach for multivariate calibration. For this purpose, an independent sample set was employed to evaluate the prediction ability of the resulting model. The spectrum was split into different interval. Then, the informative region of cholesterol (1688-1760nm), in which the PLS model has a low RMSEP with 0.241mmol/L and a high R with 0.975, is selected with 23 intervals. The results indicate that, the informative region of cholesterol can be obtained by iPLS and applied to design the simpler reagentless NIR instruments for inexpensive cholesterol measurement in future.
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4

Paschoal, Juliana, Fernando D. Barboza, and Ronei J. Poppi. "Analysis of Contaminants in Lubricant Oil by near Infrared Spectroscopy and Interval Partial Least-Squares." Journal of Near Infrared Spectroscopy 11, no. 3 (June 2003): 211–18. http://dx.doi.org/10.1255/jnirs.367.

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The feasibility of using near infrared (NIR) transmission spectroscopy for rapid and conclusive determination of contaminants in lubricant oil was investigated. The NIR spectrum in the region from 1300 to 1700 nm was used to predict gasoline and ethylene glycol concentrations present in lubricant oil. A graphically-oriented local multivariate calibration modelling procedure called interval partial least-squares (iPLS) was applied to find variable intervals that featured the lowest prediction error. When compared with the full spectrum PLS model, better results were obtained through the iPLS program. High correlation coefficients and low root mean square errors of cross-validation ( RMSECV) were obtained for gasoline ( R = 0.98, RMSECV = 0.38%, range = 0.2–8.0% w/w) and ethylene glycol determinations ( R = 0.97, RMSECV = 0.04%, range = 0.06 to 0.7% w/w), indicating that the proposed methodology can be used for contaminant determinations in lubricant oil.
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5

Yuan, Leiming, Xueping Fu, Xiaofeng Yang, Xiaojing Chen, Guangzao Huang, Xi Chen, Wen Shi, and Limin Li. "Non-Destructive Measurement of Egg’s Haugh Unit by Vis-NIR with iPLS-Lasso Selection." Foods 12, no. 1 (January 1, 2023): 184. http://dx.doi.org/10.3390/foods12010184.

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Egg freshness is of great importance to daily nutrition and food consumption. In this work, visible near-infrared (vis-NIR) spectroscopy combined with the sparsity of interval partial least square regression (iPLS) were carried out to measure the egg’s freshness by semi-transmittance spectral acquisition. A fiber spectrometer with a spectral range of 550-985 nm was embedded in the developed spectral scanner, which was designed with rich light irradiation mode from another two reflective surfaces. The semi-transmittance spectra were collected from the waist of eggs and monitored every two days. Haugh unit (HU) is a key indicator of egg’s freshness, and ranged 56–91 in 14 days after delivery. The profile of spectra was analyzed the relation to the changes of egg’s freshness. A series of iPLS models were constructed on the basis of spectral intervals at different divisions of the spectral region to predict the egg’s HU, and then the least absolute shrinkage and selection operator (Lasso) was used to sparse the number of iPLS member models acting as a role of model selection and fusion regression. By optimization of the number of spectral intervals in the range of 1 to 40, the 26th fusion model obtained the best performance with the minimum root mean of squared error of prediction (RMSEP) of 5.161, and performed the best among the general PLS model and other intervals-combined PLS models. This study provided a new, rapid, and reliable method for the non-destructive and in-site determination of egg’s freshness.
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6

Xiaobo, Zou, Li Yanxiao, and Zhao Jiewen. "Using Genetic Algorithm Interval Partial Least Squares Selection of the Optimal near Infrared Wavelength Regions for Determination of the Soluble Solids Content of “Fuji” Apple." Journal of Near Infrared Spectroscopy 15, no. 3 (June 2007): 153–59. http://dx.doi.org/10.1255/jnirs.732.

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A near infrared (NIR) spectroscopy acquisition device was developed in this study using an apple as the test sample. With this device, the apple was rolled while collecting the NIR spectra. The feasibility of using efficient selection of wavelength regions in Fourier transform NIR for a rapid and conclusive determination of the inner qualities of fruit such as soluble solids content (SSC) of apples was investigated. Graphically-oriented local multivariate calibration modelling procedures called genetic algorithm interval partial least-squares (GA-iPLS) were applied to select efficient spectral regions that provide the lowest prediction error, in comparison to the full-spectrum model. The optimal SSC predictions were obtained from a seven-factor model using five intervals among 40 intervals selected by GA-iPLS. In the determination, a root mean square error of prediction of 0.42 °Brix for SSC of apples was obtained. The result demonstrated that the new method is a very useful and effective method for developing high precision PLS models based on optimal wavelength regions.
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7

Chen, Tao, Zhi Li, Fang Rong Hu, and Wei Mo. "Quantitative Analysis of Mixtures Using Terahertz Time-Domain Spectroscopy and Different PLS Algorithms." Advanced Materials Research 804 (September 2013): 23–28. http://dx.doi.org/10.4028/www.scientific.net/amr.804.23.

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This paper attempted the feasibility to determine component concentrations in multicomponent mixtures with terahertz time-domain spectroscopy (THz-TDS) combined with different partial least-squares regression (PLS) algorithms. First, THz absorbance spectra for 75 ternary mixtures of anhydrous theophylline, lactose monohydrate and magnesium stearate were investigated using THz-TDS in the frequency range from 0.1 to 3.0 THz, then four different PLS methods, including interval PLS (iPLS), backward interval PLS (biPLS), synergy interval PLS (siPLS) and moving window PLS (mwPLS), were employed to perform quantitative analysis of anhydrous theophylline concentrations in ternary mixtures. The performance of mwPLS model is the best in contrast to other PLS models and full spectrum PLS. The optimal model was achieved with higher correlation coefficient for calibration (RC) of 0.9842, higher correlation coefficient for prediction (RP) of 0.9851, lower root mean square error of cross-validation (RMSECV) of 3.8241, and lower root mean square error of prediction (RMSEP) of 4.1540. Experimental results demonstrate that THz spectroscopy combined with PLS algorithms could be successfully applied as an effective nondestructive tool for the quantitative analysis of component concentrations in multicomponent mixtures, and mwPLS is an ideal method for reducing the complexity and improving the performance of the model.
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8

Öjelund, Henrik, Henrik Madsen, and Poul Thyregod. "Calibration with Empirically Weighted Mean Subset." Applied Spectroscopy 56, no. 7 (July 2002): 887–96. http://dx.doi.org/10.1366/000370202760171563.

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In this article a new calibration method called empirically weighted mean subset (EMS) is presented. The method is illustrated using spectral data. Using several near-infrared (NIR) benchmark data sets, EMS is compared to partial least-squares regression (PLS) and interval partial least-squares regression (iPLS). It is found that EMS improves on the prediction performance over PLS in terms of the mean squared errors and is more robust than iPLS. Furthermore, by investigating the estimated coefficient vector of EMS, knowledge about the important spectral regions can be gained. The EMS solution is obtained by calculating the weighted mean of all coefficient vectors for subsets of the same size. The weighting is proportional to SS−ωγ, where SSγ is the residual sum of squares from a linear regression with subset γ and ω is a weighting parameter estimated using cross-validation. This construction of the weighting implies that even if some coefficients will become numerically small, none will become exactly zero. An efficient algorithm has been implemented in MATLAB to calculate the EMS solution and the source code has been made available on the Internet.
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9

Zhang, Lu, Long Xue, Mu Hua Liu, and Jing Li. "Nondestructive Detection of Soluble Solids Content of Nanfeng Mandarin Orange Using VIS-NIR Spectroscopy." Advanced Materials Research 361-363 (October 2011): 1634–37. http://dx.doi.org/10.4028/www.scientific.net/amr.361-363.1634.

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This study demonstrated how VIS-NIR spectroscopy can be used in the quantitative, noninvasive probing of soluble solids content (SSC) of mandarin orange. Total 197 mandarin oranges were divided into calibration set (133 samples) and prediction set (64 samples). Multiple scatter correction (MSC) was used to preprocess the collected visible and near infrared (Vis-NIR) spectra (350-1800nm) of mandarin orange. Partial least square (PLS), interval partial least square (IPLS) and synergy interval partial least square (SIPLS) methods were applied for constructing predictive models of SSC. Experimental results showed that the optimal SIPLS model obtained with 10 PLS components and the optimal combinations of intervals were number 5,7,8,9. The correlation coefficient (r) between the predicted and actual SSC was 0.9265 and 0.8577 for calibration and prediction set, respectively. The root mean square error of calibration (RMSEC) and prediction (RMSEP) set was 0.4890 and 0.7113, respectively. In conclusion, the combination of Vis-NIR spectroscopy and SIPLS methods can be used to provide a technique of noninvasive, convenient and rapid analysis for SSC in fruit.
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10

Wang, Fei, Wei Jiang, Can Li, Hui Zhang, Lei Nie, Lian Li, Pei Wang, and Hengchang Zang. "Application of near infrared spectroscopy in monitoring the moisture content in freeze-drying process of human coagulation factor VIII." Journal of Innovative Optical Health Sciences 08, no. 06 (October 27, 2015): 1550034. http://dx.doi.org/10.1142/s1793545815500340.

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As an important process analysis tool, near infrared spectroscopy (NIRS) has been widely used in process monitoring. In the present work, the feasibility of NIRS for monitoring the moisture content of human coagulation factor VIII (FVIII) in freeze-drying process was investigated. A partial least squares regression (PLS-R) model for moisture content determination was built with 88 samples. Different pre-processing methods were explored, and the best method found was standard normal variate (SNV) transformation combined with 1st derivation with Savitzky–Golay (SG) 15 point smoothing. Then, four different variable selection methods, including uninformative variable elimination (UVE), interval partial least squares regression (iPLS), competitive adaptive reweighted sampling (CARS) and manual method, were compared for eliminating irrelevant variables, and iPLS was chosen as the best variable selection method. The correlation coefficient (R), correlation coefficient of calibration set (R cal ), correlation coefficient of validation set (R val ), root mean square errors of cross-validation (RMSECV) and root mean square errors of prediction (RMSEP) of PLS model were 0.9284, 0.9463, 0.8890, 0.4986% and 0.4514%, respectively. The results showed that the model for moisture content determination has a wide range, good linearity, accuracy and precision. The developed approach was demonstrated to be a potential for monitoring the moisture content of FVIII in freeze-drying process.
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