Journal of Near Infrared Spectroscopy最新文献

{"title":"Multimodal close range hyperspectral imaging combined with multiblock sequential predictive modelling for fresh produce analysis","authors":"Puneet Mishra, Junli Xu","doi":"10.1177/09670335231173142","DOIUrl":"https://doi.org/10.1177/09670335231173142","url":null,"abstract":"Multimodal measurements are increasingly becoming common in the domain of spectral sensing and imaging for fresh produce. Often multiple sensors are expected to carry complementary information which allows precise estimation of responses. In this study, a novel case of multimodal hyperspectral imaging is described where two different spectral cameras working in the complementary spectral ranges were integrated into a fully standalone system for spectral imaging for fresh produce analysis. Furthermore, a comparative analysis of different multiblock predictive modelling approaches for fusing data from these two complementary spectral cameras is demonstrated. Both multiblock latent space and multiblock variable selection approaches to identify key variables of interest was examined and compared with the analysis carried out on individual data blocks. Prediction of the soluble solids content in grapes was used to demonstrate the application. The presented approach can increase the applications of multimodal hyperspectral imaging for non-destructive analysis.","PeriodicalId":16551,"journal":{"name":"Journal of Near Infrared Spectroscopy","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2023-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42047821","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unbiased prediction errors for partial least squares regression models: Choosing a representative error estimator for process monitoring","authors":"P. B. Skou, Margherita Tonolini, C. E. Eskildsen, F. Berg, M. Rasmussen","doi":"10.1177/09670335231173139","DOIUrl":"https://doi.org/10.1177/09670335231173139","url":null,"abstract":"Partial least squares (PLS) regression is widely used to predict chemical analytes from spectroscopic data, thus reducing the need for expensive and time-consuming wet chemical reference analysis in industrial process monitoring. However, predictions via PLS by definition carry sample-specific errors, and estimation of these errors is essential for correct interpretation of results. To increase trust in PLS regression-based predictions, reliable prediction error estimates must be reported. This can be achieved by determining realistic sample-specific prediction errors using an unbiased mean squared prediction error estimate. This work provides a guide for estimating sample-specific prediction errors, showing the importance of choosing an appropriate error estimator prior to deploying PLS models for industrial applications. We reviewed recent and established methods for estimating the sample-specific prediction error and test them through simulation studies. The methods were subsequently applied for estimating prediction errors in two real-life datasets from the food ingredients industry, where near-infrared spectroscopy was used to quantify i) urea in process water and ii) individual protein concentrations in ultrafiltration retentates from a protein fractionation process. Both the simulations and real data examples showed that the mean squared error of calibration is always a downward biased estimator. Although leave-one-out-cross-validation performed surprisingly well in the data analysed in this work, this paper demonstrated that the appropriate choice of error estimator requires the user to make an informed, data-centered decision.","PeriodicalId":16551,"journal":{"name":"Journal of Near Infrared Spectroscopy","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2023-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49568009","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Use of hyperspectral chemical imaging to determine the age of milled rice post harvest","authors":"Nuchjira Jindagul, Yuranan Bantadjan, M. Chamchong","doi":"10.1177/09670335231170332","DOIUrl":"https://doi.org/10.1177/09670335231170332","url":null,"abstract":"The main goal of this study was to predict the age-after-harvest of milled rice and classify it for stale or fresh rice during storage by determining the thiobarbituric acid (TBA) value non-destructively via a hyperspectral imaging (HSI). Thai jasmine rice (KDML 105 variety) was stored at 25°C, 35°C, and 50°C and randomly sampled every month for 12 months for TBA testing (for 4 months at 50°C). During storage, the chemical analysis value of TBA increased over the storage time at all storage temperatures. Hyperspectral imaging in the range 864–1695 nm was used, and partial least squares regression was used to develop multivariate calibration models. The resulting prediction model could approximate quantitative values for TBA with a ratio of performance to the deviation at 2.0 and the root mean square error of prediction of 3.20 μmol MDA/kg. Partial least squares discriminant analysis was conducted for quality analysis based on the TBA value. The age-after-harvest prediction model and the model for classifying stale or fresh rice effectively performed on milled rice, providing a total cross-validation accuracy of 98% and 100%, respectively.","PeriodicalId":16551,"journal":{"name":"Journal of Near Infrared Spectroscopy","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2023-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44363576","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Development of a quantitative method to evaluate the printability parameters of water-based ink using visible and near infrared spectroscopy","authors":"Yongli Bai, Xinguo Huang, Nan Peng, S. Zhang, Yunfei Zhong","doi":"10.1177/09670335231156471","DOIUrl":"https://doi.org/10.1177/09670335231156471","url":null,"abstract":"Water-based inks are widely used in green packaging and printing. The printability parameters of water-based inks, such as viscosity (alcohol concentration (AC)) and color (toning additive concentration (toning yellow concentration/toning red concentration, TYC/TRC)), can only be controlled manually in many printing companies. The printability parameters of water-based inks with different additives were analyzed using spectral preprocessing, variable selection, and model-building methods with visible and near infrared (vis-NIR) spectral data (380∼980 nm). Model performance was compared using the root mean square error of cross-validation (RMSEC) and the coefficient of determination (R2). The results of the experiment indicate that the viscosity of the water-based inks can be quantitatively predicted using the principal component analysis and back propagation neural network model (PCA-BPNN) combined with Savitzky-Golay (SG) smoothing in the spectral subrange, which is superior to the PLS regression model. The R2c and r2p of the PCA-BPNN model were up to 0.998 and 0.993, and the RMSEC and RMSEP values obtained were 0.21 and 0.34. Similarly, the concentration of toning yellow and toning red can be quantitively predicted using the PCA-BPNN model combined with SG smoothing in the 617∼726 nm spectral range, which is better than iPLS regression model. These results indicate that the use of vis-NIR spectroscopy and chemometrics is a promising strategy, reliable for predicting the printability parameters of water-based inks, and provides the technical basis for subsequent implementation of online inspection.","PeriodicalId":16551,"journal":{"name":"Journal of Near Infrared Spectroscopy","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2023-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42493831","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Nutritional labelling of food products purchased from online retail outlets: screening of compliance with European Union tolerance limits by near infrared spectroscopy","authors":"M. Bragolusi, A. Tata, A. Massaro, Carmela Zacometti, R. Piro","doi":"10.1177/09670335231156470","DOIUrl":"https://doi.org/10.1177/09670335231156470","url":null,"abstract":"Nutritional information provided on food labels can impact healthy dietary decisions of consumers. The accuracy of the information provided is of paramount importance to guide consumers’ food choices and prevent food-related chronic diseases. The present study aimed to verify the veracity of nutritional labels of 103 food products purchased online through well-known e-commerce websites (80 processed and 23 unprocessed items) using near infrared spectroscopy. Among processed food products, surprisingly, 28 food products out of 80 (35%) did not bear nutritional labels. Considering the European tolerances for nutrient values declared on a label, the comparison of experimental values with those reported on the labels showed that more than 74% of the values declared on the label were congruent with the NIR experimental data, whereas 7.5% of the label values were non-compliant with the tolerance limits, and about 11.3% were slightly outside the tolerance limits. Note that 6.6% of the values indicated in the labels did not abide the regulation at all. Finally, 35.8% of the samples showed at least one value outside the tolerance limits. The current study demonstrated the capability of NIR spectroscopy for monitoring the compliance of nutritional labels with EU tolerance limits and guiding the choice of reference methods for further confirmation purposes. Graphical Abstract","PeriodicalId":16551,"journal":{"name":"Journal of Near Infrared Spectroscopy","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2023-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47108682","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Near infrared spectroscopy for the identification of live anurans: Towards rapid and automated identification of species in the field","authors":"Kelly Torralvo, F. Durgante, C. Pasquini, W. Magnusson","doi":"10.1177/09670335231156472","DOIUrl":"https://doi.org/10.1177/09670335231156472","url":null,"abstract":"In megadiverse regions, such as the Amazon, the identification of species generally requires specialists that are often not available. Therefore, the use of new species-recognition tools is necessary to streamline surveys and avoid errors in species identification that lead to ineffective decision-making. Near infrared spectroscopy is a quick and non-destructive tool that has been widely used in the recognition of biodiversity. In addition to being used as an indicator group, anurans have species with high morphological diversity, which make them the focus of studies and application of new tools that help in the identification and recognition at the species level. In this study, the viability of recognition of species of live Amazonian frogs under field conditions using the near infrared technique and portable equipment was examined. The performance of classification models based on a linear discriminant analysis, built using spectra obtained from the dorsal and ventral surfaces of four pairs of phylogenetically-close and morphologically-similar species was evaluated. It was possible to distinguish the species of live anurans in five of the eight species studied with hit rates above 80% when using only one spectral reading per individual. The overall mean of correct prediction of the models was below that of previous studies that tested the method with anurans, which are likely to be due to particularities in the acquisition of spectra under field conditions and live species. Therefore, suggestions are made to improve the predictive capacity of the techniques.","PeriodicalId":16551,"journal":{"name":"Journal of Near Infrared Spectroscopy","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2023-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45768422","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Near infrared spectroscopy discriminates glutinous and non-glutinous sorghum using an approach based on typical samples and direct calibration","authors":"Han Liu, Hubin Liu, Yao Fang, Ning Zhang, Yuhui Yuan, Longlian Zhao, Junhui Li","doi":"10.1177/09670335231153953","DOIUrl":"https://doi.org/10.1177/09670335231153953","url":null,"abstract":"Sorghum has a long history of cultivation and is an important food and economic crop. It can be divided into glutinous and non-glutinous varieties according to the starch structure and content. Rapid discrimination between the two would help the winemaking, feed, and food industries complete purchase pricing, ingredients, and quality control. In this study, 38 different samples were acquired, including 14 glutinous and 24 non-glutinous sorghum samples. Near infrared (NIR) spectra of glutinous and non-glutinous sorghum, pre-treated using the standard normal variable (SNV) transformation were found to have slightly different absorbances in the combination and first overtone bands. Based on the distribution of the starch-related and hydrogen-containing groups in the NIR region, it was concluded that glutinous sorghum has more C-O and C-C groups than non-glutinous sorghum. This study proposes an approach based on typical samples and direct calibration (TSDC) for binary discrimination. The TSDC approach consists of three functions. First, typical samples of two types of samples were selected. Second, typical type samples are used as dependent variables, predicted samples are used as independent variables, and formula regression is used to obtain fitted coefficients. Finally, if the formula regression model has no solution or the fitted coefficient is 1, typical type samples are reselected. Using the TSDC approach, discrimination accuracy can achieve 100% accuracy at 0.5 threshold. A larger threshold can be set to select better type characteristic predicted samples for discrimination. The TSDC approach can build excellent model through real relevance between the NIR spectra and the properties of interest, and the use of typical type samples greatly reduces modeling work compared with complex pattern recognition methods, especially for highly varied agricultural products. Therefore, it can efficiently propel the application and development of NIR detection technology. More research is required to apply the TSDC approach to three types of samples.","PeriodicalId":16551,"journal":{"name":"Journal of Near Infrared Spectroscopy","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2023-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42301276","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Quantitative and qualitative prediction of sulfur content in diesel by near infrared spectroscopy","authors":"Q. Zheng, Hua Huang, Shiping Zhu, BaoHua Qi, Xin Tang","doi":"10.1177/09670335231153960","DOIUrl":"https://doi.org/10.1177/09670335231153960","url":null,"abstract":"This study explored the application of near infrared spectroscopy for quantitative and qualitative prediction of sulfur content in diesel fuel in the range of 10.3–1038.0 mg kg−1. The original spectra were preprocessed through various methods such as decentralization, normalization, multivariate scattering correction, and a smoothing (15-point window with second order polynomial fit). The performances of models based on partial least squares (PLS) regression, the bootstrapping soft shrinkage (BOSS), competitive adaptive reweighted sampling and Monte Carlo uninformative variable elimination algorithms in quantitative analysis of diesel samples were compared. The model for quantitative prediction of sulfur content in diesel samples using the BOSS-PLS algorithm had the highest performance and accuracy with a RMSEP of 36.20 mg kg−1 and r2 of 0.98 using a Savitzky-Golay second derivative. Diesel fuel samples were classified into five groups according to the sulfur content for qualitative analysis. The interval PLS method was then used to determine the characteristic spectra of the diesel samples. The experimental results indicated that the discriminant partial least squares qualitative analysis model had the highest performance with the characteristic spectrum from 12,493 to 10,892 cm−1, with 92.04% accuracy.","PeriodicalId":16551,"journal":{"name":"Journal of Near Infrared Spectroscopy","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2023-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44287943","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Leaf-based species classification of hybrid cherry tomato plants by using hyperspectral imaging","authors":"Songhao Li, Huilin Wu, Jing Zhao, Yu Liu, Yun Li, Houcheng Liu, Yiting Zhang, Yubin Lan, Xinglong Zhang, Yutao Liu, Yongbing Long","doi":"10.1177/09670335221148593","DOIUrl":"https://doi.org/10.1177/09670335221148593","url":null,"abstract":"Approaches based on near infrared hyperspectral imaging (NIR-HSI) technology combined with machine learning have been developed to classify the leaves of hybrid cherry tomatoes and then identify the species of hybrid cherry tomato plants. The near infrared (NIR) hyperspectral images of 400 cherry tomato leaves (100 per species) were collected in the wavelength range of 900–1700 nm. Machine learning algorithms such as linear discriminant analysis (LDA), random forest (RF), and support vector machine (SVM) were employed to construct leaf classification models with the hyperspectral data preprocessed by Savitzky-Golay (SG) smoothing filter, first derivative (first Der) and standard normal variate (SNV). Principle of Component Analysis (PCA) was also used to reduce the data dimension and extract spectral features. It is revealed that the LDA model reaches the highest classification accuracy among the three machine learning algorithms and SNV can lead to higher improvement in model accuracy than other preprocessing methods of SG smoothing and first Der. Analysis based on PCA spectral feature extraction demonstrates that differences occur in internal material content in the leaves of cherry tomato plants with different species, which renders the models being able to distinguish between the species. Another important work was performed to reveal the different effects of the mesophyll and vein regions (VR) on the accuracy of the leaf classification model. It is demonstrated that the classification accuracy is improved by a value of 0.033 or 0.042 when mesophyll substitutes vein or whole leaf as regions of interest (ROI) to extract reflectance spectra for modeling. As a result, the accuracy of the training and test set respectively reached a high value of 0.998 and 0.973 for the LDA classification model combined with the SNV preprocessing method. The results propose that the use of mesophyll region (MR) as ROI can improve the performance of the leaf classification model, which provides a new strategy for efficient and non-destructive classification of different hybrid cherry tomato plants.","PeriodicalId":16551,"journal":{"name":"Journal of Near Infrared Spectroscopy","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2023-01-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46164496","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Analysis of alkaloids and reducing sugars in processed and unprocessed tobacco leaves using a handheld near infrared spectrometer","authors":"M. Castillo, J. Acosta, G. Hodge, M. Vann, R. Lewis","doi":"10.1177/09670335221148594","DOIUrl":"https://doi.org/10.1177/09670335221148594","url":null,"abstract":"Near infrared (NIR) spectroscopy calibration models were developed to predict chemical properties of flue-cured tobacco (Nicotiana tabacum L.) leaf samples using a microPHAZIRTM handheld NIR spectrometer. The sample data set consisted of 348 leaf-bundled samples of upper-stalk flue-cured tobacco leaves collected from an array of cultivars evaluated in multiple locations. Unprocessed leaf samples were intact whole unground leaves collected from curing barns. Processed leaf samples were further dried and ground before scanning. The NIR prediction models for percent reducing sugars, percent total alkaloids, and percent nicotine were very good for processed leaves [r2 (SEP in %) values = 0.98 (0.82), 0.92 (0.17), and 0.92 (0.14), respectively]. The models for the same three variables for unprocessed leaves were also very good, with only slightly lower fit statistics [r2 (SEP) = 0.93 (1.58), 0.87 (0.22), and 0.88 (0.18), respectively). Fit statistics for anabasine NIR models were intermediate with r2 (SEP in %) values ranging from 0.73 (0.003) to 0.76 (0.003), while the lowest fit statistics were observed for anatabine and norticotine with r2 (SEP in %) ranging from 0.49 (0.005) to 0.55 (0.017), respectively, for both unprocessed and processed leaves. Hence, use of a handheld NIR spectrometer would be of more limited value for these variables. The chemical composition of flue-cured tobacco leaf samples for some chemical traits can be directly assessed at the point when the leaves exit the curing barns, thus minimizing the need to dry and grind samples for colorimetric and chromatographic analyses.","PeriodicalId":16551,"journal":{"name":"Journal of Near Infrared Spectroscopy","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2023-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48272343","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}