The Use of Near-Infrared Spectroscopy and Chemometrics for Determining the Shelf-Life of Products

2009 ◽  
Vol 63 (11) ◽  
pp. 1308-1314 ◽  
Author(s):  
Andre M. K. Pedro ◽  
Marcia M. C. Ferreira

In this work a procedure for determining the shelf-life of products by merging near-infrared (NIR) spectroscopy, multivariate techniques of data analysis, and kinetic theory is presented. This procedure allows information from several sources (sensory, physical chemical, and instrumental) to be merged via the multivariate accelerated shelf-life test (MASLT) algorithm. The MASLT is a multivariate approach that relies on soft modeling via an unfolding principal component analysis (u-PCA) and hard modeling, through the conventional kinetic theory, for determining the final shelf-life of products. The procedure was successfully applied to a consumer goods product (a body lotion), whose shelf-life was determined to be 3 years and 9 months, in accordance with results previously obtained using conventional analytical techniques and univariate methods of data analysis.

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measurements, which can be (1) measurement from the work-up of the reaction or (2) chromatographic analysis from two withdrawn samples during the reaction.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.


2004 ◽  
Vol 67 (11) ◽  
pp. 2555-2559 ◽  
Author(s):  
L. E. RODRIGUEZ-SAONA ◽  
F. M. KHAMBATY ◽  
F. S. FRY ◽  
J. DUBOIS ◽  
E. M. CALVEY

The use of Fourier transform–near infrared (FT-NIR) spectroscopy combined with multivariate pattern recognition techniques was evaluated to address the need for a fast and sensitive method for the detection of bacterial contamination in liquids. The complex cellular composition of bacteria produces FT-NIR vibrational transitions (overtone and combination bands), forming the basis for identification and subtyping. A database including strains of Escherichia coli, Pseudomonas aeruginosa, Bacillus subtilis, Bacillus cereus, and Bacillus thuringiensis was built, with special care taken to optimize sample preparation. The bacterial cells were treated with 70% (vol/vol) ethanol to enhance safe handling of pathogenic strains and then concentrated on an aluminum oxide membrane to obtain a thin bacterial film. This simple membrane filtration procedure generated reproducible FT-NIR spectra that allowed for the rapid discrimination among closely related strains. Principal component analysis and soft independent modeling of class analogy of transformed spectra in the region 5,100 to 4,400 cm−1 were able to discriminate between bacterial species. Spectroscopic analysis of apple juices inoculated with different strains of E. coli at approximately 105 CFU/ml showed that FT-NIR spectral features are consistent with bacterial contamination and soft independent modeling of class analogy correctly predicted the identity of the contaminant as strains of E. coli. FT-NIR in conjunction with multivariate techniques can be used for the rapid and accurate evaluation of potential bacterial contamination in liquids with minimal sample manipulation, and hence limited exposure of the laboratory worker to the agents.


2005 ◽  
Vol 13 (5) ◽  
pp. 265-276 ◽  
Author(s):  
Heidi Henriksen ◽  
Tormod Næs ◽  
Vegard Segtnan ◽  
Are Aastveit

Most industries face a growing challenge concerning data handling due to the large data storage capacity available today. In many cases, it is difficult to navigate through these amounts of data in search of relevant information. An important tool in this context is statistical process control (SPC), which enables the discovery of possible process drift or other problems as early as possible. In this work the potential of using near infrared (NIR) spectroscopy as a multifunction tool for SPC in the context of process monitoring has been investigated. Both principal component analysis (PCA) and partial least squares regression (PLS) are tested as tools for extracting useful information from NIR spectra. The two methods have been compared based on interpretation of score plots and explained variance. We have also tested classification tools for prediction of classes and various types of validation, since these data came from designed experiments. It has been demonstrated that PLS is a useful tool both for forward and backward predictions. Another topic considered is discovery of instrument drift and outlier detection. It has been demonstrated that PLS is a useful tool in both contexts. The robustness of PLS predictions has been investigated and it was found that PLS score plots can reveal useful information early in the process. This study was a feasibility study and the models can not be used directly in any large scale installations. This work has, however, demonstrated the usefulness of multivariate techniques in such processes and found a good basis for further model development.


2020 ◽  
pp. 000370282095808
Author(s):  
Sulaf Assi ◽  
Basel Arafat ◽  
Kathryn Lawson-Wood ◽  
Ian Robertson

Counterfeit medicines represent a global public health threat warranting the development of accurate, rapid, and nondestructive methods for their identification. Portable near-infrared (NIR) spectroscopy offers this advantage. This work sheds light on the potential of combining NIR spectroscopy with principal component analysis (PCA) and soft independent modelling of class analogy (SIMCA) for authenticating branded and generic antibiotics. A total of 23 antibiotics were measured “nondestructively” using a portable NIR spectrometer. The antibiotics corresponded to six different active pharmaceutical ingredients being: amoxicillin trihydrate and clavulanic acid, azithromycin dihydrate, ciprofloxacin hydrochloride, doxycycline hydrochloride, and ofloxacin. NIR spectra were exported into Matlab R2018b where data analysis was applied. The results showed that the NIR spectra of the medicines showed characteristic features that corresponded to the main excipient(s). When combined with PCA, NIR spectroscopy could distinguish between branded and generic medicines and could classify medicines according to their manufacturing sources. The PCA scores showed the distinct clusters corresponding to each group of antibiotics, whereas the loadings indicated which spectral features were significant. SIMCA provided more accurate classification over PCA for all antibiotics except ciprofloxacin which products shared many overlapping excipients. In summary, the findings of the study demonstrated the feasibility of portable NIR as an initial method for screening antibiotics.


Author(s):  
Nawaf Abu-Khalaf

Quality of agricultural products is a very important issue for consumers as well as for farmers in relation to price, health and flavour. One of the factors that determine the quality is the absence of pathogens that can cause diseases for products and also for consumers. An advanced method to sense pathogens and their antagonists is the use of Visible/Near Infrared (VIS/NIR) spectroscopy. In this paper, the VIS/NIR spectroscopy, with the help of two techniques of multivariate data analysis (MVDA); namely principal component analysis (PCA) and support vector machine (SVM)-classification; showed very reliable results for sensing two artificially inoculated fungi (Fusarium oxysporum f. sp. Lycopersici and Rhizoctonia solani), and two antagonistic bacteria (Bacillus atrophaeus and Pseudomonas aeruginosa). The two fungi cause loss of quality and quantity for tomatoes. The results showed that the lowest classification rates using VIS/NIR spectroscopy for pathogens, antagonistic and their combinations were 90%, 85% and 74%, respectively. These results open a wide range for using VIS/NIR spectroscopy sensor technology for agricultural commodities quality at quality control checkpoints.


2015 ◽  
Vol 3 (1) ◽  
pp. 12-22
Author(s):  
Nawaf Abu-Khalaf

Quality of agricultural products is a very important issue for consumers as well as for farmers in relation to price, health and flavour. One of the factors that determine the quality is the absence of pathogens that can cause diseases for products and also for consumers. An advanced method to sense pathogens and their antagonists is the use of Visible/Near Infrared (VIS/NIR) spectroscopy. In this paper, the VIS/NIR spectroscopy, with the help of two techniques of multivariate data analysis (MVDA); namely principal component analysis (PCA) and support vector machine (SVM)-classification; showed very reliable results for sensing two artificially inoculated fungi (Fusarium oxysporum f. sp. Lycopersici and Rhizoctonia solani), and two antagonistic bacteria (Bacillus atrophaeus and Pseudomonas aeruginosa). The two fungi cause loss of quality and quantity for tomatoes. The results showed that the lowest classification rates using VIS/NIR spectroscopy for pathogens, antagonistic and their combinations were 90%, 85% and 74%, respectively. These results open a wide range for using VIS/NIR spectroscopy sensor technology for agricultural commodities quality at quality control checkpoints.


2015 ◽  
Vol 2015 ◽  
pp. 1-6 ◽  
Author(s):  
Kerstin Wagner ◽  
Thomas Schnabel ◽  
Marius-Catalin Barbu ◽  
Alexander Petutschnigg

This paper deals with the characterization of the properties of wood fibres leather shavings composite board by using the near infrared spectroscopy (NIRS) and multivariate data analysis. In this study fibreboards were manufactured with different leather amounts by using spruce fibres, as well as vegetable and mineral tanned leather shavings (wet white and wet blue). The NIR spectroscopy was used to analyse the raw materials as well as the wood leather fibreboards. Moreover, the physical and mechanical features of the wood leather composite fibreboards were determined to characterize their properties for the further data analysis. The NIR spectra were analysed by univariate and multivariate methods using the Principal Component Analysis (PCA) and the Partial Least Squares Regression (PLSR) method. These results demonstrate the potential of FT-NIR spectroscopy to estimate the physical and mechanical properties (e.g., bending strength). This phenomenon provides a possibility for quality assurance systems by using the NIRS.


Author(s):  
Ilaria Lanza ◽  
Daniele Conficoni ◽  
Stefania Balzan ◽  
Marco Cullere ◽  
Luca Fasolato ◽  
...  

Abstract Near-infrared (NIR) spectroscopy is a rapid technique able to assess meat quality even if its capability to determine the shelf life of chicken fresh cuts is still debated, especially for portable devices. The aim of the study was to compare bench-top and portable NIR instruments in discriminating between four chicken breast refrigeration times (RT), coupled with multivariate classifier models. Ninety-six samples were analysed by both NIR tools at 2, 6, 10 and 14 days post-mortem. NIR data were subsequently submitted to partial least squares discriminant analysis (PLS-DA) and canonical discriminant analysis (CDA). The latter was preceded by double feature selection based on Boruta and Stepwise procedures. PLS-DA sorted moderate separation of RT theses, while shelf life assessment was more accurate on application of Stepwise-CDA. Bench-top tool had better performance than portable one, probably because it captured more informative spectral data as shown by the variable importance in projection (VIP) and restricted pool of Stepwise-CDA predictive scores (SPS). NIR tools coupled with a multivariate model provide deep insight into the physicochemical processes occurring during storage. Spectroscopy showed reliable effectiveness to recognise a 7-day shelf life threshold of breasts, suitable for routine at-line application for screening of meat quality.


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.


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