• Journal of the Korean Applied Science and Technology
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• v.16 no.2
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• pp.155-161
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• 1999

Red pepper powder (Capsicum annum L.) is an important seasoning as a kimchi ingredient in korea and most korean consumer tend to eat the korean red pepper powder as the better than other oriental country such as China. Near infrared reflectance spectroscopy (NIRS) was applied for discrimination according to geographical origin (Korea, China) of red pepper powder. The objective of this study is to determine if NIR technique could be used to discriminate between the korean red pepper powder and non-korean red pepper powder according to seed content and maxing ratio in red pepper powder by using the new method. Rapid, precise and nondestructive analysis method for determination of the geographical origin of red pepper powder by near infrared spectroscopy and chemometrics were performed. It has been observed discriminant analysis with PLS is adequate to determinate the geographical origin of red pepper powder. It tend to difficult the discrimination of geographical origin according to increase the seed content of red pepper powder. The accuracy of discrimination in mixed red pepper powder was range from 95.2% to 100%.

• Korean Journal of Environmental Agriculture
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• v.39 no.3
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• pp.263-272
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• 2020

BACKGROUND: This paper describes the successful discrimination of GM crops from the respective wild type (WT) controls using spectroscopy and chemometric analysis. Despite the many benefits that GM crops, their development has raised concerns, particularly about their potential negative effects on food production and the environment. From this point of view, the introduction of GM crops into the market requires the development of rapid and accurate identification technologies to ensure consumer safety. METHODS AND RESULTS: The development of a GM crop discrimination model using spectroscopy involved the pre-processing of the collected spectral information, the selection of a discriminant model, and the verification of errors. Examples of GM versus WT discrimination using spectroscopy are available for soybeans, tomatoes, corn, sugarcane, soybean oil, canola oil, rice, and wheat. Here, we found that not only discrimination but also cultivar grouping was possible. CONCLUSION: Since for the determination of GM crop there is no pre-defined pre-processing method or calibration model, it is extremely important to select the appropriate ones to increase the accuracy in a case-by-case basis.

• Journal of Biosystems Engineering
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• v.40 no.2
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• pp.153-158
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• 2015

Purpose: The research presented in this paper applied the chemometric analysis to the near-infrared spectral data from line-scanned hyperspectral images of beef and fish meals in animal feeds. The chemometric statistical models were developed to distinguish beef meals from fish ones. Methods: The meal samples of 40 fish meals and 15 beef meals were line-scanned to obtain hyperspectral images. The spectral data were retrieved from each of 3600 pixels in the Region of Interest (ROI) of every sample image. The wavebands spanning 969 nm to 1551 nm (across 176 spectral bands) were selected for chemometric analysis. The partial least squares regression (PLSR) and the principal component analysis (PCA) methods of the chemometric analysis were applied to the model development. The purpose of the models was to correctly classify as many beef pixels as possible while misclassified fish pixels in an acceptable amount. Results: The results showed that the success classification rates were 97.9% for beef samples and 99.4% for fish samples by the PLSR model, and 85.1% for beef samples and 88.2% for fish samples by the PCA model. Conclusion: The chemometric analysis-based PLSR and PCA models for the hyperspectral image analysis could differentiate beef meals from fish ones in animal feeds.

• Journal of Plant Biotechnology
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• v.33 no.3
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• pp.161-169
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• 2006

Plant metabolomics is a plant biology field for identifying all of the metabolites found in a certain plant cell, tissue, organ, or whole plant in a given time and conditions and for studying changes in metabolic profiling as time goes or conditions change. Metabolomics is one of the most recently developed omics for holistic approach to biology and is a kind of systems biology. For holistic approach, metabolomics frequently uses chemometrics or multivariate statistical analysis of metabolic profillings. In plant biology, metabolomics is useful to determine functions of genes often in combination with DHA microarrays by analyzing tagged mutants of the model plants Arabidopsis and rice. This review paper attempted to introduce basic concepts of metabolomics and practical uses of multivariate statistical analysis of metabolic profiling obtained by $^1$H HMR and Fourier transform infrared spectrometry.

• Journal of the Korean Chemical Society
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• v.65 no.4
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• pp.254-259
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• 2021

The purpose of this work is the development of a method for an effective, less expensive, rapid, and simultaneous determination of three phenolic compounds (caffeic acid, gallic acid, and quercetin) widely present in food resources and known for their antioxidant powers. The method relies on partial least squares (PLS) calibration of UV-visible spectroscopic data. This model was applied to simultaneously determine, the concentrations of caffeic acid (CA), gallic acid (GA), and quercetin (Q) in six herb infusion extracts: basil, chive, laurel, mint, parsley, and thyme. A wavelength range (250-400) nm, and an experimental calibration matrix with 21 samples of ternary mixtures composed of CA (6.0-21.0 mg/L), GA (10.0-35.2 mg/L), and Q (6.4-17.5 mg/L) were chosen. Spectroscopic data were mean-centered before calibration. Two latent variables were determined using the contiguous block cross-validation procedure after calculating the root mean square error cross-validation RMSECV. Other statistic parameters: RMSEP, R², and Recovery (%) were used to determine the predictive ability of the model. The results obtained demonstrated that UV-visible spectrometry and PLS regression were successfully applied to simultaneously quantify the three phenolic compounds in synthetic ternary mixtures. Moreover, the concentrations of CA, GA and Q in herb infusion extracts were easily predicted and found to be 3.918-18.055, 9.014-23.825, and 9.040-13.350 mg/g of dry sample, respectively.

• Korean Journal of Agricultural Science
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• v.47 no.4
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• pp.995-1010
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• 2020

In this study, a multivariate analysis model of partial least square regression (PLSR) was developed to predict the moisture content of green peppers using hyperspectral imaging (HSI). In HSI, illumination is essential for high-quality image acquisition and directly affects the analytical performance of the visible near-infrared hyperspectral imaging (VIS/NIR-HSI) system. When green pepper images were acquired using a direct lighting system, the specular reflection from the surface of the objects and their intensities fluctuated with time. The images include artifacts on the surface of the materials, thereby increasing the variability of data and affecting the obtained accuracy by generating false-positive results. Therefore, images without glare on the surface of the green peppers were created using a polarization filter at the front of the camera lens and by exposing the polarizer sheet at the front of the lighting systems simultaneously. The results obtained from the PLSR analysis yielded a high determination coefficient of 0.89 value. The regression coefficients yielded by the best PLSR model were further developed for moisture content mapping in green peppers based on the selected wavelengths. Accordingly, the polarization filter helped achieve an uniform illumination and the removal of gloss and artifact glare from the green pepper images. These results demonstrate that the HSI technique with a polarized lighting system combined with chemometrics can be effectively used for high-throughput prediction of moisture content and image-based visualization.

• Proceedings of the Korean Society of Near Infrared Spectroscopy Conference
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• 2001.06a
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• pp.1041-1041
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• 2001

Removal of variability in spectra data before the application of chemometric modeling will generally result in simpler (and presumably more robust) models. Particularly for sparsely sampled data, such as typically encountered in diode array instruments, the use of Savitzky-Golay (S-G) derivatives offers an effective method to remove effects of shifting baselines and sloping or curving apparent baselines often observed with scattering samples. The application of these convolution functions is equivalent to fitting a selected polynomial to a number of points in the spectrum, usually 5 to 25 points. The value of the polynomial evaluated at its mid-point, or its derivative, is taken as the (smoothed) spectrum or its derivative at the mid-point of the wavelength window. The process is continued for successive windows along the spectrum. The original paper, published in 1964 [1] presented these convolution functions as integers to be used as multipliers for the spectral values at equal intervals in the window, with a normalization integer to divide the sum of the products, to determine the result for each point. Steinier et al. [2] published corrections to errors in the original presentation [1], and a vector formulation for obtaining the coefficients. The actual selection of the degree of polynomial and number of points in the window determines whether closely situated bands and shoulders are resolved in the derivatives. Furthermore, the actual noise reduction in the derivatives may be estimated from the square root of the sums of the coefficients, divided by the NORM value. A simple technique to evaluate the actual convolution factors employed in the calculation by the software will be presented. It has been found that some software packages do not properly account for the sampling interval of the spectral data (Equation Ⅶ in [1]). While this is not a problem in the construction and implementation of chemometric models, it may be noticed in comparing models at differing spectral resolutions. Also, the effects on parameters of PLS models of choosing various polynomials and numbers of points in the window will be presented.

• Food Science of Animal Resources
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• v.42 no.2
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• pp.240-251
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• 2022

Fat deposition in animal muscles differs according to the genetics and muscle anatomical locations. Moreover, different fat to lean muscle ratios (quality grade, QG) might contribute to aroma development in highly marbled beef. Scientific evidence is required to determine whether the abundance of aroma volatiles is positively correlated with the amount of fat in highly marbled beef. Therefore, this study aims to investigate the effect of QG on beef aroma profile using electronic nose data and a chemometric approach. An electronic nose with metal oxide semiconductors was used, and discrimination was performed using multivariate analysis, including principal component analysis and hierarchical clustering. The M. longissimus lumborum (striploin) of QG 1++, 1+, 1, and 2 of Hanwoo steers (n=6), finished under identical feeding systems on similar farms, were used. In contrast to the proportion of monounsaturated fatty acids (MUFAs), the abundance of volatile compounds and the proportion of polyunsaturated fatty acids (PUFAs) decreased as the QG increased. The aroma profile of striploin from carcasses of different QGs was well-discriminated. QG1++ was close to QG1+, while QG1 and QG2 were within a cluster. In conclusion, aroma development in beef is strongly influenced by fat deposition, particularly the fat-to-lean muscle ratio with regard to the proportion of PUFA. As MUFA slows down the oxidation and release of volatile compounds, leaner beef containing a higher proportion of PUFA produces more volatile compounds than beef with a higher amount of intramuscular fat.

• Analytical Science and Technology
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• v.24 no.6
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• pp.519-526
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• 2011

Chemometrics using near-infrared (NIR) and Raman spectroscopy have found significant uses in a variety quantitative and qualitative analyses of pharmaceutical products in complex matrixes. Most of the pharmaceutical can be measured directly with little or no sample preparation using these spectroscopic methods. During pharmaceutical manufacturing process, analytical techniques with no or less sample preparation are very critical to confirm the quality. This study showed NIR and Raman spectroscopy with principal component analysis (PCA) was very effective for the blending processing control. It is of utmost importance to evaluate critical parameters related to quality of products during pharmaceutical processing. The blending is confirmed by off-line determination of active pharmaceutical ingredient (API) by a conventional method such as high performance liquid chromatography (HPLC) and UV spectroscopy. These analytical methods are time-consuming and ineffective for real time control. This study showed the possibility for the determination of blend uniformity end-point of CR tablets with the use of both NIR and Raman spectroscopy. The samples were acquired from six positions during blending processing with U-type blender from 0 to 30 min. Using both collected NIR and Raman spectral data, principal component analysis (PCA) was used to follow the uniformity of blending and finally determine the end-point. The variation of homogeneity of six samples during blending was clearly found and blend uniformity end-point was successfully confirmed in the domains of principal component (PC) scores.

• Proceedings of the Korean Society of Near Infrared Spectroscopy Conference
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• 2001.06a
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• pp.4105-4105
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• 2001

Near infrared spectroscopy (NIRS) was employed to qualify and quantify on survival, the injury rate and apoptosis of the human breast cancer cell line MCF-7 cells. MCF-7 cells were cultured in RPMI medium supplemented with 10% FCS in a 95% air and 5% CO2 atmosphere at 37$^{\circ}C$. For the viable cells preparation, cells were de-touched by 0.1% of trypsin treatment and washed with RPMI supplemented with 10% FCS medium by centrifugation at 1000 rpm for 3min. For the dead cells preparation, cells were de-touched by a cell scraper. The cells were counted by a hemacytometer, and the viability was estimated by the exclusion method with frypan blue dye. Each viable and dead cells were suspended in PBS (phosphate bufferred saline) or milk at the cell density desired. For the quantitative determination of cell death by measuring the LDH (lactate dehydrogenase) activity liberated from cells with cell membrane injuries, LDH-Cytotoxic Test Wako (Wako, Pure Pharmaceutical Co. Ltd., Japan) was used. We found that NIRS measurement of MCF-7 cells at the density range could evaluate and monitor the different characteristics of living cells and dead cells. The spectral analysis was performed in two wavelength ranges and with 1,4, 10 mm pathlength. Different spectral data pretreatment and chemometrics methods were used. We applied SIMCA classificator on spectral data of living and dead cells and obtained good accuracy when identifying each class. Bigger variation in the spectra of living cells with different concentrations was observed when compared to the same concentrations of dead cells. PLS was used to measure the number of cells in PBS. The best model for measurement of dead cells, as well as living cells, was developed when raw spectra in the 600-1098 nm region and 4 mm pathlength were used. Smoothing and second derivative spectral data pretreatment gave worst results. The analysis of PLS loading explained this result with the scatter effect found in the raw spectra and increased with the number of cells. Calibration for cell count in the 1100-2500 nm region showed to be very inaccurate.