scholarly journals Separation of Cultivars of Soybeans by Chemometric Methods Using Near Infrared Spectroscopy

2018 ◽  
Vol 10 (4) ◽  
pp. 351
Author(s):  
João S. Panero ◽  
Henrique E. B. da Silva ◽  
Pedro S. Panero ◽  
Oscar J. Smiderle ◽  
Francisco S. Panero ◽  
...  

Near Infrared (NIR) Spectroscopy technique combined with chemometrics methods were used to group and identify samples of different soy cultivars. Spectral data, collected in the range of 714 to 2500 nm (14000 to 4000 cm-1), were obtained from whole grains of four different soybean cultivars and were submitted to different types of pre-treatments. Chemometrics algorithms were applied to extract relevant information from the spectral data, to remove the anomalous samples and to group the samples. The best results were obtained considering the spectral range from 1900.6 to 2187.7 nm (5261.4 cm-1 to 4570.9 cm-1) and with spectral treatment using Multiplicative Signal Correction (MSC) + Baseline Correct (linear fit), what made it possible to the exploratory techniques Principal Component Analysis (PCA) and Hierarchical Cluster Analysis (HCA) to separate the cultivars. Thus, the results demonstrate that NIR spectroscopy allied with de chemometrics techniques can provide a rapid, nondestructive and reliable method to distinguish different cultivars of soybeans.

2019 ◽  
Vol 102 (4) ◽  
pp. 1174-1180
Author(s):  
Xinyu Jin ◽  
Shimin Wu ◽  
Wenjuan Yu ◽  
Xinyi Xu ◽  
Mingquan Huang ◽  
...  

Abstract Background: Cabernet Sauvignon wine enjoys large market in China, and its adulteration has become a well-known problem and challenge. Objective: This study aims to evaluate the capabilities of multiple techniques, including headspace–solid-phase microextraction–GC-MS (HS-SPME-GC-MS), electronic tongue (E-tongue) spectroscopy, mid-infrared (MIR) spectroscopy, and near-infrared (NIR) spectroscopy, to differentiate this popular imported wine in China. Methods: MIR spectroscopy, NIR spectroscopy, E-tongue spectroscopy, and HS-SPME-GC-MS were used. Multivariate analysis techniques were applied to further explore the instrumental determination data for the wine discrimination. Results: Joint use of MIR and NIR with Grey relational analysis (GRA), E-tongue with principal component analysis (PCA) and hierarchical cluster analysis, and HS-SPME-GC-MS with PCA allowed unanimous differentiation of the wines. Conclusions: The approach described herein offers both ecologically friendly and multiperspective mutual corroboration techniques for Cabernet Sauvignon wine discrimination. The integrative methodology could be used as a reference for wine authentication. Highlights: GRA was first applied to discriminate the wine samples. Mutual corroboration was verified by multivariate statistics combined with MIR, NIR, E-tongue, and SPME-GC/MS. Integrated techniques pointed to a unanimous authentication of the wine samples.


1996 ◽  
Vol 4 (1) ◽  
pp. 75-84 ◽  
Author(s):  
P. Robert ◽  
M.-F. Devaux ◽  
D. Bertrand

With the increase of near infrared (NIR) applications, numerous chemometric methods have been developed. Among the mathematical treatments available, principal comoponent analysis (PCA) is certainly the most well-known when considering highly correlated data. In the field of near infrared spectroscopy, it allows the study of spectra without deleting wavelengths and without making any preliminary assumptions on the data. One advantage of PCA lies in the graphical displays obtained and, more precisely, on the similarity maps and spectral patterns. While the maps reveal clusters of the samples, the spectral patterns make a spectral interpretation possible. The present paper reviews our contribution to the development and application of PCA to NIR spectroscopy. It shows that PCA is the core of various mathematical treatments such as principal component regression (PCR), factorial discriminant analysis (FDA) and canonical correlation analysis (CCA). One advantage of using PCA in the prediction techniques lies in the use of all the wavelengths in the predictive model. The extraction of relevant and comprehensive wavelengths can be guided by CCA which allows the description of the samples by taking both mid- and near infrared data into account. Besides a comprehensive presentation of the mathematical treatements, examples are given.


1998 ◽  
Vol 6 (A) ◽  
pp. A79-A82
Author(s):  
S.J. Lister ◽  
M.S. Dhanoa ◽  
W. Ebenezer ◽  
S. Lopez ◽  
J. France

The potential of near infrared (NIR) spectroscopy and multivariate statistical techniques for the identification of new feed resources for ruminants was examined. Fifty diverse Mediterranean feeds including cereal fodder, legume fodder, vetch fodder, permanent meadow hay, cereal straw, legume straw, sugar beet root by-products, concentrates and agricultural by-products were used in this study. Principal component analysis and hierarchical cluster analysis were used to examine the distribution and inter-relationships between the different feeds. Overlap was observed between the different categories of feeds and several concentrate samples and by-products appeared at the extremes of the population. Spectral regions characteristic of fats and oils were associated with the discrimination. NIR spectra may be used to highlight differences and differentiate between different ruminant feeds. Qualitative analysis allows for comparison of samples on the basis of their spectral chemistry alone.


1997 ◽  
Vol 5 (2) ◽  
pp. 99-111 ◽  
Author(s):  
S.J. Lister ◽  
M.S. Dhanoa ◽  
P.O.M. Omondi ◽  
I. Mueller-Harvey

Near infrared (NIR) spectroscopy was used to examine leaf and bark samples from Mount Kenya Forest Reserve to investigate the feeding preferences of elephants. Systematic differences were observed in specific spectral regions between leaf material from preferred ( Lasianthus kilimandscharica) and non-preferred ( Bersama abyssinica) tree species, i.e. 1640–1750, 2000–2150, 2200–2250 and 2280–2400 nm. Differences between bark samples from preferred ( Eucalyptus saligna) and non-preferred ( Vitex keniensis) tree species were observed in the 1100–1200, 1300, 1640–1750 and 2250–2400 nm regions. Qualitative multivariate analysis of the spectral data using principal component and cluster analysis achieved complete separation of the preferred and non-preferred samples for both leaf and bark material. Interpretation of the spectral data was used as an aid to select which chemical analyses should be performed next. In addition to phenolic compounds, it is suggested that nitrogenous, carbohydrate and fibre fractions be examined.


2020 ◽  
Vol 12 (7) ◽  
pp. 105
Author(s):  
Francisco S. Panero ◽  
Pedro S. Panero ◽  
João S. Panero ◽  
Fernando S. E. D. V. Faria ◽  
Anselmo F. R. Rodriguez

Rice is one of the most consumed cereals in the world. Currently, techniques for the authentication and geographical origin of rice is known not to be objective because to depend on the naked eye of a well-trained inspector. DNA fingerprint methods have been shown to be inappropriate for on-site application because the method needs a lot of labor and skilled expertise. Rice consumers want to confirm cultivation origin because they believe price or eating score has a high correlation according to them. Considering rice as a raw material of economic and social value and the recent use of NIR spectroscopy coupled with chemometric methods to authentication and discrimination of geographical origin as an alternative to classical methods in the search for a methodology in line with Green Chemistry, this work investigates the potential of NIR spectroscopy combined with multivariate analysis: PCA (Principal Component Analysis) and HCA (Hierarchical Cluster Analysis) for rapid and non-destructive forensic authentication of rice grains from Brazil and Venezuela. This study investigated the potential of near-infrared spectroscopy, combined with PCA and HCA chemometric technique to the authenticity of rice. It was verified that is feasible and advantageous to implement authenticity detection of different brands, typology and geographical discrimination (Brazil and Venezuela) rice.


2020 ◽  
Vol 13 (1) ◽  
Author(s):  
Elise A. Kho ◽  
Jill N. Fernandes ◽  
Andrew C. Kotze ◽  
Glen P. Fox ◽  
Maggy T. Sikulu-Lord ◽  
...  

Abstract Background Existing diagnostic methods for the parasitic gastrointestinal nematode, Haemonchus contortus, are time consuming and require specialised expertise, limiting their utility in the field. A practical, on-farm diagnostic tool could facilitate timely treatment decisions, thereby preventing losses in production and flock welfare. We previously demonstrated the ability of visible–near-infrared (Vis–NIR) spectroscopy to detect and quantify blood in sheep faeces with high accuracy. Here we report our investigation of whether variation in sheep type and environment affect the prediction accuracy of Vis–NIR spectroscopy in quantifying blood in faeces. Methods Visible–NIR spectra were obtained from worm-free sheep faeces collected from different environments and sheep types in South Australia (SA) and New South Wales, Australia and spiked with various sheep blood concentrations. Spectra were analysed using principal component analysis (PCA), and calibration models were built around the haemoglobin (Hb) wavelength region (387–609 nm) using partial least squares regression. Models were used to predict Hb concentrations in spiked faeces from SA and naturally infected sheep faeces from Queensland (QLD). Samples from QLD were quantified using Hemastix® test strip and FAMACHA© diagnostic test scores. Results Principal component analysis showed that location, class of sheep and pooled versus individual samples were factors affecting the Hb predictions. The models successfully differentiated ‘healthy’ SA samples from those requiring anthelmintic treatment with moderate to good prediction accuracy (sensitivity 57–94%, specificity 44–79%). The models were not predictive for blood in the naturally infected QLD samples, which may be due in part to variability of faecal background and blood chemistry between samples, or the difference in validation methods used for blood quantification. PCA of the QLD samples, however, identified a difference between samples containing high and low quantities of blood. Conclusion This study demonstrates the potential of Vis–NIR spectroscopy for estimating blood concentration in faeces from various types of sheep and environmental backgrounds. However, the calibration models developed here did not capture sufficient environmental variation to accurately predict Hb in faeces collected from environments different to those used in the calibration model. Consequently, it will be necessary to establish models that incorporate samples that are more representative of areas where H. contortus is endemic.


2015 ◽  
Vol 2015 ◽  
pp. 1-8 ◽  
Author(s):  
Hui Chen ◽  
Zan Lin ◽  
Chao Tan

Near-infrared (NIR) spectroscopy technique offers many potential advantages as tool for biomedical analysis since it enables the subtle biochemical signatures related to pathology to be detected and extracted. In conjunction with advanced chemometrics, NIR spectroscopy opens the possibility of their use in cancer diagnosis. The study focuses on the application of near-infrared (NIR) spectroscopy and classification models for discriminating colorectal cancer. A total of 107 surgical specimens and a corresponding NIR diffuse reflection spectral dataset were prepared. Three preprocessing methods were attempted and least-squares support vector machine (LS-SVM) was used to build a classification model. The hybrid preprocessing of first derivative and principal component analysis (PCA) resulted in the best LS-SVM model with the sensitivity and specificity of 0.96 and 0.96 for the training and 0.94 and 0.96 for test sets, respectively. The similarity performance on both subsets indicated that overfitting did not occur, assuring the robustness and reliability of the developed LS-SVM model. The area of receiver operating characteristic (ROC) curve was 0.99, demonstrating once again the high prediction power of the model. The result confirms the applicability of the combination of NIR spectroscopy, LS-SVM, PCA, and first derivative preprocessing for cancer diagnosis.


2021 ◽  
pp. 096703352098731
Author(s):  
Adenilton C da Silva ◽  
Lívia PD Ribeiro ◽  
Ruth MB Vidal ◽  
Wladiana O Matos ◽  
Gisele S Lopes

The use of alcohol-based hand sanitizers is recommended as one of several strategies to minimize contamination and spread of the COVID-19 disease. Current reports suggest that the virucidal potential of ethanol occurs at concentrations close to 70%. Traditional methods of verifying the ethanol concentration in such products invite potential errors due to the viscosity of chemical components or may be prohibitively expensive to undertake in large demand. Near infrared (NIR) spectroscopy and chemometrics have already been used for the determination of ethanol in other matrices and present an alternative fast and reliable approach to quality control of alcohol-based hand sanitizers. In this study, a portable NIR spectrometer combined with classification chemometric tools, i.e., partial least square discriminant analysis (PLS–DA) and linear discriminant analysis with successive algorithm projection (SPA–LDA) were used to construct models to identify conforming and non-conforming commercial and laboratory synthesized hand sanitizer samples. Principal component analysis (PCA) was applied in an exploratory data study. Three principal components accounted for 99% of data variance and demonstrate clustering of conforming and non-conforming samples. The PLS–DA and SPA–LDA classification models presented 77 and 100% of accuracy in cross/internal validation respectively and 100% of accuracy in the classification of test samples. A total of 43% commercial samples evaluated using the PLS–DA and SPA–LDA presented ethanol content non-conforming for hand sanitizer gel. These results indicate that use of NIR spectroscopy and chemometrics is a promising strategy, yielding a method that is fast, portable, and reliable for discrimination of alcohol-based hand sanitizers with respect to conforming and non-conforming ethanol concentrations.


2021 ◽  
Author(s):  
Iva Hrelja ◽  
Ivana Šestak ◽  
Igor Bogunović

<p>Spectral data obtained from optical spaceborne sensors are being recognized as a valuable source of data that show promising results in assessing soil properties on medium and macro scale. Combining this technique with laboratory Visible-Near Infrared (VIS-NIR) spectroscopy methods can be an effective approach to perform robust research on plot scale to determine wildfire impact on soil organic matter (SOM) immediately after the fire. Therefore, the objective of this study was to assess the ability of Sentinel-2 superspectral data in estimating post-fire SOM content and comparison with the results acquired with laboratory VIS-NIR spectroscopy.</p><p>The study is performed in Mediterranean Croatia (44° 05’ N; 15° 22’ E; 72 m a.s.l.), on approximately 15 ha of fire affected mixed <em>Quercus ssp.</em> and <em>Juniperus ssp.</em> forest on Cambisols. A total of 80 soil samples (0-5 cm depth) were collected and geolocated on August 22<sup>nd</sup> 2019, two days after a medium to high severity wildfire. The samples were taken to the laboratory where soil organic carbon (SOC) content was determined via dry combustion method with a CHNS analyzer. SOM was subsequently calculated by using a conversion factor of 1.724. Laboratory soil spectral measurements were carried out using a portable spectroradiometer (350-1050 nm) on all collected soil samples. Two Sentinel-2 images were downloaded from ESAs Scientific Open Access Hub according to the closest dates of field sampling, namely August 31<sup>st</sup> and September 5<sup>th </sup>2019, each containing eight VIS-NIR and two SWIR (Short-Wave Infrared) bands which were extracted from bare soil pixels using SNAP software. Partial least squares regression (PLSR) model based on the pre-processed spectral data was used for SOM estimation on both datasets. Spectral reflectance data were used as predictors and SOM content was used as a response variable. The accuracy of the models was determined via Root Mean Squared Error of Prediction (RMSE<sub>p</sub>) and Ratio of Performance to Deviation (RPD) after full cross-validation of the calibration datasets.</p><p>The average post-fire SOM content was 9.63%, ranging from 5.46% minimum to 23.89% maximum. Models obtained from both datasets showed low RMSE<sub>p </sub>(Spectroscopy dataset RMSE<sub>p</sub> = 1.91; Sentinel-2 dataset RMSE<sub>p</sub> = 0.99). RPD values indicated very good predictions for both datasets (Spectrospcopy dataset RPD = 2.72; Sentinel-2 dataset RPD = 2.22). Laboratory spectroscopy method with higher spectral resolution provided more accurate results. Nonetheless, spaceborne method also showed promising results in the analysis and monitoring of SOM in post-burn period.</p><p><strong>Keywords:</strong> remote sensing, soil spectroscopy, wildfires, soil organic matter</p><p><strong>Acknowledgment: </strong>This work was supported by the Croatian Science Foundation through the project "Soil erosion and degradation in Croatia" (UIP-2017-05-7834) (SEDCRO). Aleksandra Perčin is acknowledged for her cooperation during the laboratory work.</p>


1996 ◽  
Vol 50 (12) ◽  
pp. 1541-1544 ◽  
Author(s):  
Hans-René Bjørsvik

A method of combining spectroscopy and multivariate data analysis for obtaining quantitative information on how a reaction proceeds is presented. The method is an approach for the explorative synthetic organic laboratory rather than the analytical chemistry laboratory. The method implements near-infrared spectroscopy with an optical fiber transreflectance probe as instrumentation. The data analysis consists of decomposition of the spectral data, which are recorded during the course of a reaction by using principal component analysis to obtain latent variables, scores, and loading. From the scores and the corresponding reaction time, it is possible to obtain a reaction profile. This reaction profile can easily be recalculated to obtain the concentration profile over time. This calculation is based on only two quantitative measurements, which can be (1) measurement from the work-up of the reaction or (2) chromatographic analysis from two withdrawn samples during the reaction. The method is applied to the synthesis of 3-amino-propan-1,2-diol.


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