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Construction of global and robust near-infrared calibration models based on hybrid calibration sets using Partial Least Squares (PLS) regression
摘要： Near-infrared spectroscopy (NIR) models built on a particular instrument are often invalid on other instruments due to spectral inconsistencies between the instruments. In the present work, global and robust NIR calibration models were constructed by partial least square (PLS) regression based on hybrid calibration sets, which are composed of both primary and secondary spectra. Three datasets were used as case studies. The first consisted of 72 radix scutellaria samples measured on two NIR spectrometers with known baicalin content. The second was composed of 80 corn samples measured on two instruments with known moisture, oil, and protein concentrations. The third dataset included 279 primary samples of tobacco with known nicotine content and 78 secondary samples of tobacco with known nicotine concentrations. The effect of the number of secondary spectra in the hybrid calibration sets and the methods for selecting secondary spectra on the PLS model performance were investigated by comparing the results obtained from different calibration sets. This study shows that the global and robust calibration models accurately predicted both primary and secondary samples as long as the ratios of the number of primary spectra to the number of secondary spectra were less than 22. The models performance was not influenced by the selection method of the secondary spectra. The hybrid calibration sets included the primary spectral information and also the secondary spectra; rendering the constructed global and robust models applicable to both primary and secondary instruments.
关键词： global and robust models,hybrid calibration set,Near-infrared spectroscopy,partial least squares (PLS) regression
更新于2025-09-23 15:21:01
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Quantitative Analysis of Organic Liquid Three-Component Systems: Near-Infrared Transmission versus Raman Spectroscopy, Partial Least Squares versus Classical Least Squares Regression Evaluation and Volume versus Weight Percent Concentration Units
摘要： The band shapes and band positions of near-infrared (NIR) and Raman spectra change depending on the concentrations of specific chemical functionalities in a multicomponent system. To elucidate these effects in more detail and clarify their impact on the analytical measurement techniques and evaluation procedures, NIR transmission spectra and Raman spectra of two organic liquid three-component systems with variable compositions were analyzed by two different multivariate calibration procedures, partial least squares (PLS) and classical least-squares (CLS) regression. Furthermore, the effect of applying different concentration units (volume percent (%V) and weight percent (%W) on the performance of the two calibration procedures have been tested. While the mixtures of benzene/cyclohexane/ethylbenzene (system 1) can be regarded as a blended system with comparatively low molecular interactions, hydrogen bonding plays a dominant role in the blends of ethyl acetate/1-heptanol/1,4-dioxane (system 2). Whereas system 1 yielded equally good calibrations by PLS and CLS regression, for system 2 acceptable results were only obtained by PLS regression. Additionally, for both sample systems, Raman spectra generally led to lower calibration performance than NIR spectra. Finally, volume and weight percent concentration units yielded comparable results for both chemometric evaluation procedures.
关键词： Raman spectroscopy,molecular interactions,organic liquid three-component mixtures,volume/weight percent concentration units,classical least squares (CLS) regression,near-infrared (NIR) spectroscopy,partial least squares (PLS) regression
更新于2025-09-19 17:13:59
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Coupling Waveguide-Based Micro-Sensors and Spectral Multivariate Analysis to Improve Spray Deposit Characterization in Agriculture
摘要： The leaf coverage surface is a key measurement of the spraying process to maximize spray efficiency. To determine leaf coverage surface, the development of optical micro-sensors that, coupled with a multivariate spectral analysis, will be able to measure the volume of the droplets deposited on their surface is proposed. Rib optical waveguides based on Ge-Se-Te chalcogenide films were manufactured and their light transmission was studied as a response to the deposition of demineralized water droplets on their surface. The measurements were performed using a dedicated spectrophotometric bench to record the transmission spectra at the output of the waveguides, before (reference) and after drop deposition, in the wavelength range between 1200 and 2000 nm. The presence of a hollow at 1450 nm in the relative transmission spectra has been recorded. This corresponds to the first overtone of the O–H stretching vibration in water. This result tends to show that the optical intensity decrease observed after droplet deposition is partly due to absorption by water of the light energy carried by the guided mode evanescent field. The probe based on Ge-Se-Te rib optical waveguides is thus sensitive throughout the whole range of volumes studied, i.e., from 0.1 to 2.5 μL. Principal Component Analysis and Partial Least Square as multivariate techniques then allowed the analysis of the statistics of the measurements and the predictive character of the transmission spectra. It confirmed the sensitivity of the measurement system to the water absorption, and the predictive model allowed the prediction of droplet volumes on an independent set of measurements, with a correlation of 66.5% and a precision of 0.39 μL.
关键词： principal component analysis (PCA),partial least squares (PLS),precision agriculture,droplet characterization,infrared spectroscopy,optical micro-sensors,crop protection
更新于2025-09-12 10:27:22
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Partial Least Squares Identification of Multi Look-Up Table Digital Predistorters for Concurrent Dual-Band Envelope Tracking Power Amplifiers
摘要： This paper presents a technique to estimate the coefficients of a multiple-look-up table (LUT) digital predistortion (DPD) architecture based on the partial least-squares (PLS) regression method. The proposed 3-D distributed memory LUT architecture is suitable for efficient FPGA implementation and compensates for the distortion arising in concurrent dual-band envelope tracking power amplifiers. On the one hand, a new variant of the orthogonal matching pursuit algorithm is proposed to properly select only the best LUTs of the DPD function in the forward path, and thus reduce the number of required coefficients. On the other hand, the PLS regression method is proposed to address both the regularization problem of the coefficient estimation and, at the same time, reducing the number of coefficients to be estimated in the DPD feedback identification path. Moreover, by exploiting the orthogonality of the PLS transformed matrix, the computational complexity of the parameters’ identification can be significantly simplified. Experimental results will prove how it is possible to reduce the DPD complexity (i.e., the number of coefficients) in both the forward and feedback paths while meeting the targeted linearity levels.
关键词： principal component analysis (PCA),look-up tables (LUTs),power amplifier (PA),envelope tracking (ET),partial least squares (PLS),Digital predistortion (DPD)
更新于2025-09-09 09:28:46
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Selection of Informative Spectral Bands for PLS Models to Estimate Foliar Chlorophyll Content Using Hyperspectral Reflectance
摘要： Partial least-squares (PLS) regression is a popular method for modeling chemical constituents from spectroscopic data and has been widely applied to retrieve leaf chemical components via hyperspectral remote sensing. However, one persistent challenge for applying the PLS regression is the selection of informative spectral bands among the vast array of acquired spectra. No consensus has been reached yet on how to select informative bands regardless of many techniques being proposed. In this paper, we have composited four individual data sets containing a total of 598 leaf samples from various species to evaluate four different band elimination/selection methods. Results revealed that the stepwise-PLS approach was optimal to estimate leaf chlorophyll content even under different spectral resolutions, from which informative bands were identified. Informative bands, in general, include bands inside the near-infrared (NIR), and in addition, one within the blue range and one within the red range. With such combinations, the PLS regression models meet the requirement for accurate leaf chlorophyll estimation. For most PLS regression models, their accuracies decreased with the reduction of spectral resolution, but the stepwise-PLS approach could consistently estimate the chlorophyll content at different spectral resolutions (with R2 ≥ 0.77 for resolutions < 20 nm). The findings, hence, provide valuable insights for selecting informative spectral bands for PLS analysis and lay a strong foundation for retrieving foliar biochemical content using hyperspectral remote sensing data.
关键词： Band selection,partial least squares (PLS),leaf pigments,hyperspectral reflectance
更新于2025-09-09 09:28:46