scholarly journals Cancer Discrimination Using Fourier Transform Near-Infrared Spectroscopy with Chemometric Models

2015 ◽  
Vol 2015 ◽  
pp. 1-8 ◽  
Author(s):  
Hui Chen ◽  
Zan Lin ◽  
Chao Tan
Keyword(s):  
Cancer Diagnosis ◽  
Near Infrared ◽  
Nir Spectroscopy ◽  
Principal Component ◽  
Classification Model ◽  
Support Vector ◽  
Biomedical Analysis ◽  
First Derivative ◽  
Svm Model ◽  
High Prediction

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.

Classification of fish species from different ecosystems using the near infrared diffuse reflectance spectra of otoliths

2020 ◽  
Vol 28 (4) ◽  
pp. 224-235
Author(s):  
Irina M Benson ◽  
Beverly K Barnett ◽  
Thomas E Helser
Keyword(s):  
Discriminant Analysis ◽  
Spatial Variability ◽  
Near Infrared ◽  
Nir Spectroscopy ◽  
Principal Component ◽  
Classification Model ◽  
Support Vector ◽  
Otolith Chemistry ◽  
K Nearest Neighbor ◽  
Fisheries Science

Applications of Fourier transform near infrared (FT-NIR) spectroscopy in fisheries science are currently limited. This current analysis of otolith spectral data demonstrate the potential applicability of FT-NIR spectroscopy to otolith chemistry and spatial variability in fisheries science. The objective of this study was to examine the use of NIR spectroscopy as a tool to differentiate among marine fishes in four large marine ecosystems. We examined otoliths from 13 different species, with three of these species coming from different regions. Principal component analysis described the main directions along which the specimens were separated. The separation of species and their ecosystems may suggest interactions between fish phylogeny, ontogeny, and environmental conditions that can be evaluated using NIR spectroscopy. In order to discriminate spectra across ecosystems and species, four supervised classification model techniques were utilized: soft independent modelling of class analogies, support vector machine discriminant analysis, partial least squares discriminant analysis, and k-nearest neighbor analysis (KNN). This study showed that the best performing model to classify combined ecosystems, all four ecosystems, and species was the KNN model, which had an overall accuracy rate of 99.9%, 97.6%, and 91.5%, respectively. Results from this study suggest that further investigations are needed to determine applications of NIR spectroscopy to otolith chemistry and spatial variability.

scholarly journals A New Plant Indicator (Artemisia lavandulaefolia DC.) of Mercury in Soil Developed by Fourier-Transform Near-Infrared Spectroscopy Coupled with Least Squares Support Vector Machine

2019 ◽  
Vol 2019 ◽  
pp. 1-6
Author(s):  
Lu Xu ◽  
Qiong Shi ◽  
Bang-Cheng Tang ◽  
Shunping Xie
Keyword(s):  
Support Vector Machine ◽  
Fourier Transform ◽  
Least Squares ◽  
Near Infrared ◽  
Mercury Level ◽  
Reference Method ◽  
Nir Spectroscopy ◽  
Classification Model ◽  
Support Vector ◽  
Reference Analysis

A rapid indicator of mercury in soil using a plant (Artemisia lavandulaefolia DC., ALDC) commonly distributed in mercury mining area was established by fusion of Fourier-transform near-infrared (FT-NIR) spectroscopy coupled with least squares support vector machine (LS-SVM). The representative samples of ALDC (stem and leaf) were gathered from the surrounding and distant areas of the mercury mines. As a reference method, the total mercury contents in soil and ALDC samples were determined by a direct mercury analyzer incorporating high-temperature decomposition, catalytic adsorption for impurity removal, amalgamation capture, and atomic absorption spectrometry (AAS). Based on the FT-NIR data of ALDC samples, LS-SVM models were established to distinguish mercury-contaminated and ordinary soil. The results of reference analysis showed that the mercury level of the areas surrounding mercury mines (0–3 kilometers, 7.52–88.59 mg/kg) was significantly higher than that of the areas distant from mercury mines (>5 kilometers, 0–0.75 mg/kg). The LS-SVM classification model of ALDC samples was established based on the original spectra, smoothed spectra, second-derivative (D2) spectra, and standard normal transformation (SNV) spectra, respectively. The prediction accuracy of D2-LS-SVM was the highest (0.950). FT-NIR combined with LS-SVM modeling can quickly and accurately identify the contaminated ALDC. Compared with traditional methods which rely on naked eye observation of plants, this method is objective and more sensitive and applicable.

scholarly journals Tracing the Geographical Origin of Durum Wheat by FT-NIR Spectroscopy

Foods ◽  
2019 ◽  
Vol 8 (10) ◽  
pp. 450 ◽  
Author(s):  
Annalisa De Girolamo ◽  
Marina Cortese ◽  
Salvatore Cervellieri ◽  
Vincenzo Lippolis ◽  
Michelangelo Pascale ◽  
...  
Keyword(s):  
Durum Wheat ◽  
Near Infrared ◽  
Southern Italy ◽  
Geographical Origin ◽  
Nir Spectroscopy ◽  
Principal Component ◽  
Classification Model ◽  
North Central ◽  
Linear Discriminant ◽  
The World

Fourier transform near infrared (FT-NIR) spectroscopy, in combination with principal component-linear discriminant analysis (PC-LDA), was used for tracing the geographical origin of durum wheat samples. The classification model PC-LDA was applied to discriminate durum wheat samples originating from Northern, Central, and Southern Italy (n = 181), and to differentiate Italian durum wheat samples from those cultivated in other countries across the world (n = 134). Developed models were validated on a separated set of wheat samples. Different pre-treatments of spectral data and different spectral regions were selected and compared in terms of overall discrimination (OD) rates obtained in validation. The LDA models were able to correctly discriminate durum Italian wheat samples according to their geographical origin (i.e., North, Central, and South) with OD rates of up of 96.7%. Better results were obtained when LDA models were applied to the discrimination of Italian durum wheat samples from those originating from other countries across the world, having OD rates of up to 100%. The excellent results obtained herein clearly indicate the potential of FT-NIR spectroscopy to be used for the discrimination of durum wheat samples according to their geographical origin.

Biomimetic Pattern Recognition for Classification of Proteomic Profile

2013 ◽  
Vol 791-793 ◽  
pp. 1961-1964
Author(s):  
Xiao Li Yang ◽  
Qiong He
Keyword(s):  
Pattern Recognition ◽  
Cancer Diagnosis ◽  
Principal Component ◽  
Classification Model ◽  
Support Vector ◽  
Discrete Wavelet ◽  
Proteomic Profile ◽  
Satisfactory Model ◽  
Over Time

We propose a biomimetic pattern recognition (BPR) approach for classification of proteomic profile. The proposed approach preprocess profile using iterative minimum in adaptive setting window (IMASW) method for baseline correction, discrete wavelet transform (DWT) for fitting and smoothing, and average total ion normalization (ATIN) for remove the influence of vary amount of sample and degradation over time. Then principal component analysis (PCA) and BPR build classification model. With an optimization of the parameters involved in the modeling, we obtain a satisfactory model for cancer diagnosis in three proteomic profile datasets. The predicted results show that BPR technique is more reliable and efficient than support vector machine (SVM) method.

Classification of Automobile Lubricant by Near-Infrared Spectroscopy Combined with Machine Classification

2011 ◽  
Vol 460-461 ◽  
pp. 667-672
Author(s):  
Yun Zhao ◽  
Xing Xu ◽  
Yong He
Keyword(s):  
Near Infrared ◽  
Prediction Models ◽  
Nir Spectroscopy ◽  
Partial Least Square ◽  
Least Square ◽  
Support Vector ◽  
Training Set ◽  
Test Set ◽  
Svm Model

The main objective of this paper is to classify four kinds of automobile lubricant by near-infrared (NIR) spectral technology and to observe whether NIR spectroscopy could be used for predicting water content. Principle component analysis (PCA) was applied to reduce the information from the spectral data and first two PCs were used to cluster the samples. Partial least square (PLS), least square support vector machine (LS-SVM), and Gaussian processes classification (GPC) were employed to develop prediction models. There were 120 samples for training set and test set. Two LS-SVM models with first five PCs and first six PCs were built, respectively, and accuracy of the model with five PCs is adequate with less calculation. The results from the experiment indicate that the LS-SVM model outperforms the PLS model and GPC model outperforms the LS-SVM model.

scholarly journals Rapid Authentication of 100% Italian Durum Wheat Pasta by FT-NIR Spectroscopy Combined with Chemometric Tools

Foods ◽  
2020 ◽  
Vol 9 (11) ◽  
pp. 1551
Author(s):  
Annalisa De Girolamo ◽  
Salvatore Cervellieri ◽  
Erminia Mancini ◽  
Michelangelo Pascale ◽  
Antonio Francesco Logrieco ◽  
...  
Keyword(s):  
Durum Wheat ◽  
Near Infrared ◽  
Nir Spectroscopy ◽  
Principal Component ◽  
Linear Discriminant ◽  
Production And Consumption ◽  
High Prediction ◽  
Validation Set ◽  
Performance Results ◽  
Prediction Capability

Italy is the country with the largest durum wheat pasta production and consumption. The mandatory labelling for pasta indicating the country of origin of wheat has made consumers more aware about the consumed pasta products and is influencing their choice towards 100% Italian wheat pasta. This aspect highlights the need to promote the use of domestic wheat as well as to develop rapid methodologies for the authentication of pasta. A rapid, inexpensive, and easy-to-use method based on infrared spectroscopy was developed and validated for authenticating pasta made with 100% Italian durum wheat. The study was conducted on pasta marketed in Italy and made with durum wheat cultivated in Italy (n = 176 samples) and on pasta made with mixtures of wheat cultivated in Italy and/or abroad (n = 185 samples). Pasta samples were analyzed by Fourier transform-near infrared (FT-NIR) spectroscopy coupled with supervised classification models. The good performance results of the validation set (sensitivity of 95%, specificity and accuracy of 94%) obtained using principal component-linear discriminant analysis (PC-LDA) clearly demonstrated the high prediction capability of this method and its suitability for authenticating 100% Italian durum wheat pasta. This output is of great interest for both producers of Italian pasta pointing toward authentication purposes of their products and consumer associations aimed to preserve and promote the typicity of Italian products.

Nondestructive Determination of Citric Acid Using Successive Projections Algorithm and Spectroscopic Techniques

2011 ◽  
Vol 460-461 ◽  
pp. 9-14
Author(s):  
Fei Liu ◽  
Yong He
Keyword(s):  
Citric Acid ◽  
Near Infrared ◽  
Nir Spectroscopy ◽  
Least Square ◽  
Support Vector ◽  
Spectroscopic Techniques ◽  
Optimal Prediction ◽  
Successive Projections Algorithm ◽  
Svm Model ◽  
Successive Projections

Successive projections algorithm (SPA) combined with least square-support vector machine (LS-SVM) was investigated to determine the citric acid of lemon vinegar by 13 wavelengths within visible/near infrared (Vis/NIR) spectral region. Five concentration levels (100%, 80%, 60%, 40% and 20%) of lemon vinegar were prepared, and the calibration set consisted of 150 samples, validation set consisted of 75 samples and the remaining 75 samples for prediction set. After the comparison of different preprocessing such as smoothing, standard normal variate and derivative, SPA was applied to extract the effective wavelengths to reduce the redundancies and collinearity of variables, and the multiple linear regression (MLR) models were developed compared with partial least squares (PLS) models. Simultaneously, the selected wavelengths were used as the inputs of LS-SVM, and a new proposed combination of SPA-LS-SVM model was developed. The results indicated that SPA-LS-SVM achieved the optimal prediction performance, and the correlation coefficient (r) and root mean square error of prediction (RMSEP) were 0.9894 and 0.0623, respectively. An excellent prediction precision was obtained. The overall results demonstrated that it was feasible to utilize Vis/NIR spectroscopy to predict the citric acid of lemon vinegar, and SPA-LS-SVM model achieved the optimal prediction precision. This study supplied a feasible method for the process monitoring of fruit vinegar manufacture and fermentation.

scholarly journals Discrimination of Trichosanthis Fructus from Different Geographical Origins Using Near Infrared Spectroscopy Coupled with Chemometric Techniques

Molecules ◽  
2019 ◽  
Vol 24 (8) ◽  
pp. 1550 ◽  
Author(s):  
Liang Xu ◽  
Wen Sun ◽  
Cui Wu ◽  
Yucui Ma ◽  
Zhimao Chao
Keyword(s):  
Discriminant Analysis ◽  
Classification Accuracy ◽  
Near Infrared ◽  
Nir Spectroscopy ◽  
Classification Model ◽  
Support Vector ◽  
Model Parameters ◽  
Classification Models ◽  
Crude Drugs ◽  
Chemometric Techniques

Near infrared (NIR) spectroscopy with chemometric techniques was applied to discriminate the geographical origins of crude drugs (i.e., dried ripe fruits of Trichosanthes kirilowii) and prepared slices of Trichosanthis Fructus in this work. The crude drug samples (120 batches) from four growing regions (i.e., Shandong, Shanxi, Hebei, and Henan Provinces) were collected, dried, and used and the prepared slice samples (30 batches) were purchased from different drug stores. The raw NIR spectra were acquired and preprocessed with multiplicative scatter correction (MSC). Principal component analysis (PCA) was used to extract relevant information from the spectral data and gave visible cluster trends. Four different classification models, namely K-nearest neighbor (KNN), soft independent modeling of class analogy (SIMCA), partial least squares-discriminant analysis (PLS-DA), and support vector machine-discriminant analysis (SVM-DA), were constructed and their performances were compared. The corresponding classification model parameters were optimized by cross-validation (CV). Among the four classification models, SVM-DA model was superior over the other models with a classification accuracy up to 100% for both the calibration set and the prediction set. The optimal SVM-DA model was achieved when C =100, γ = 0.00316, and the number of principal components (PCs) = 6. While PLS-DA model had the classification accuracy of 95% for the calibration set and 98% for the prediction set. The KNN model had a classification accuracy of 92% for the calibration set and 94% for prediction set. The non-linear classification method was superior to the linear ones. Generally, the results demonstrated that the crude drugs from different geographical origins and the crude drugs and prepared slices of Trichosanthis Fructus could be distinguished by NIR spectroscopy coupled with SVM-DA model rapidly, nondestructively, and reliably.

scholarly journals Use of near infrared spectroscopy to distinguish carbonization processes and charcoal sources

CERNE ◽  
2010 ◽  
Vol 16 (3) ◽  
pp. 381-390 ◽  
Author(s):  
Thiago Campos Monteiro ◽  
Renato Vieira da Silva ◽  
José Tarcísio Lima ◽  
Paulo Ricardo Gherardi Hein ◽  
Alfredo Napoli
Keyword(s):  
Infrared Spectroscopy ◽  
Near Infrared Spectroscopy ◽  
Native Species ◽  
Near Infrared ◽  
Nir Spectroscopy ◽  
Principal Component ◽  
Native Vegetation ◽  
Biological Origin ◽  
First Derivative ◽  
Eucalyptus Wood

The near infrared spectroscopy (NIRS) has shown a rapid and accurate technique for evaluation of materials of biological origin. The objective of this study was to evaluate the ability of the near infrared (NIR) spectroscopy associated to the Principal Component Analysis (PCA) for the separation of carbonization processes and identification of the origin of the woods used in the carbonizations. Hence, the charcoal of seven species of Eucalyptus and twenty native species from the Cerrado (savannah) of Minas Gerais, Brazil were investigated. The Eucalyptus wood was carbonized in a laboratory furnace and in a 190 m³ industrial rectangular kilns while the wood of native vegetation was carbonized only under laboratory conditions. The samples were grinded for NIR spectra acquirement. The NIR spectra were analyzed by PCA but no cluster were identified allowing discrimination between charcoal produced from native and from Eucalyptus wood. However, the cluster formed in the PCA when using the first derivative NIR spectra permitted to distinguish charcoal produced in different processes of carbonization. Two groups of data for charcoal produced in the industrial rectangular kilns were also observed, suggesting heterogeneity in the carbonization process.

scholarly journals Detection of Sulfite Dioxide Residue on the Surface of Fresh-Cut Potato Slices Using Near-Infrared Hyperspectral Imaging System and Portable Near-Infrared Spectrometer

Molecules ◽  
2020 ◽  
Vol 25 (7) ◽  
pp. 1651 ◽  
Author(s):  
Xiulin Bai ◽  
Qinlin Xiao ◽  
Lei Zhou ◽  
Yu Tang ◽  
Yong He
Keyword(s):  
Sulfur Dioxide ◽  
Hyperspectral Imaging ◽  
Classification Accuracy ◽  
Near Infrared ◽  
Imaging System ◽  
Principal Component ◽  
Support Vector ◽  
Svm Model ◽  
Fresh Cut ◽  
Potato Slices

Sodium pyrosulfite is a browning inhibitor used for the storage of fresh-cut potato slices. Excessive use of sodium pyrosulfite can lead to sulfur dioxide residue, which is harmful for the human body. The sulfur dioxide residue on the surface of fresh-cut potato slices immersed in different concentrations of sodium pyrosulfite solution was classified by near-infrared hyperspectral imaging (NIR-HSI) system and portable near-infrared (NIR) spectrometer. Principal component analysis was used to analyze the object-wise spectra, and support vector machine (SVM) model was established. The classification accuracy of calibration set and prediction set were 98.75% and 95%, respectively. Savitzky–Golay algorithm was used to recognize the important wavelengths, and SVM model was established based on the recognized important wavelengths. The final classification accuracy was slightly less than that based on the full spectra. In addition, the pixel-wise spectra extracted from NIR-HSI system could realize the visualization of different samples, and intuitively reflect the differences among the samples. The results showed that it was feasible to classify the sulfur dioxide residue on the surface of fresh-cut potato slices immersed in different concentration of sodium pyrosulfite solution by NIR spectra. It provided an alternative method for the detection of sulfur dioxide residue on the surface of fresh-cut potato slices.

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