• Proceedings of the PSK Conference
• /
• 2003.10b
• /
• pp.213.2-213.2
• /
• 2003

A simple analytical procedure using FT-NIR for the rapid determination of individual ingredients was evaluated. Direct measurements were made by reflection using a reflectance accessory, by transmittance using tablet accessory and turn table. FT-NIR spectral data were transformed to the first derivative. Partial Least Square Regression(PLSR) was applied to quantify near-infrared (NIR) spectra of 2 ingredients. These calibration models were cross-validated (leave-one-out approach). The prediction ability of the models was evaluated on ambroxol tablets and compared with the real values in manufacturing procedure. (omitted)

• Korean Journal of Pharmacognosy
• /
• v.44 no.4
• /
• pp.344-349
• /
• 2013

Near infrared spectroscopy (NIRS) combined with multivariate analysis was used to discriminate the geographical origin of Alisma orientale from Korea (n=94) and China (n=72). Two-thirds of samples were selected randomly for the training set, and one-third of samples for the test set. Second derivative was used for the pretreatment of NIR spectra. Partial least square discriminant analysis (PLS-DA) models correctly discriminated 100% of the Korean and Chinese A. orientale samples. These results demonstrate the potential use of NIR spectroscopy combined with multivariate analysis as a rapid and accurate method to discriminate A. orientale according to their geographical origin.

• Proceedings of the Korean Society of Near Infrared Spectroscopy Conference
• /
• 2001.06a
• /
• pp.1252-1252
• /
• 2001

The aim of this study was to evaluate the possibility to characterize and classify waxes applied on some type of cheeses to obtain good stability during handling and transportation. Generally, waxes are obtained from the petrochemical industry, nowadays there is the possibility to also use biodegradable waxes produced from microorganisms. Preliminary studies were carried out to optimize sample presentation in NIR analysis, such as melting conditions (influence of temperature) and coat thickness of wax. 12 waxes (biodegradable or not) were analysed by using an InfraAlyzer 500 (Bran+Luebbe). The sample size was performed cutting pieces of 1.5 cm (height) x 1.5 cm (width) x 1.5 mm (thickness), previously melted at 9$0^{\circ}C$. NIR spectra were collected at room temperature, and data were processed by Sesame Software (Bran+Luebbe) to evaluate qualitative differences among samples by cluster analysis. Waxes were gathered on the basis of their origin (petrochemical or microbial). To better understand the significance of the NIRS bands discriminating among waxes, a two-dimensional correlation with FT-IR spectra, collected by a FT-IR/ATR 420 (JASCO) instrument, was made using 2DCORR program (Galactic Industries). On the basis of its classification power, NIRS appears to be a promising tool when used in routine analysis for a qualitative control of raw materials.

• Proceedings of the Korean Society of Near Infrared Spectroscopy Conference
• /
• 2001.06a
• /
• pp.2111-2111
• /
• 2001

A chemoinfometrical method for evaluating the quantitative determination of crystallinity one polymorphs based on fourie-transformed near-infrared (FT-NIR) spectroscopy was established. A direct comparison of the data with the ones collected from using the and compared with the conventional powder X-ray diffraction method was performed. [Method] The pPure a and g forms of indomethacin (IMC) were prepared by reportedusing published methods. Six kinds of standard samples obtained by physically mixing of a and g forms. After the powder X-ray diffraction profiles of samples have been measured, the intensity values were normalized to against the intensity of silicon powder as the as an external standard. The calibration curves for quantification of crystal content were based upon the total relative intensity of four diffraction peaks from of the form g crystal. FT-NIR spectra of six calibration sample sets were recorded 5 times with the NIR spectrometer (BRAN+LUEBBE). Chemoinfometric analysis was performed on the NIR spectral data sets by applying the principal component regression (PCR). [Results] The relation between the actual and predicted polymorphic contents of form g IMC measured using by the X-ray diffraction method shows a good straight linen linear relation., and it has slope of 0.023, an intercept of 0.131 and a correlation coefficient of 0.986. PCR analyses wereis was performed based on normalized NIR spectra sets offer standard samples of known content of IMC g form. IMC. A calibration equation was determined to minimize the root mean square error of the predictionthe prediction. Figure 1 shows a plot of the calibration data obtained by NIR method between the actual and predicted contents of form g IMC. The predicted values were reproducible and had a smaller standard deviation. Figure 2 shows that the plot for the predicted transformation rate (%) of form a IMC to form g as measured by X-ray diffractomeoy against to those as measured by NIR method. The plot has a slope of 1.296, an intercept of 1,109, and a correlation coefficient of 0.992. The line represents a satisfactory correlation between the two predicted values of form g IMC content. Thus NIR spectroscopy is an effective method for the evaluation to the pharmaceutical products of quantitative of polymorph.

• Proceedings of the Korean Society of Near Infrared Spectroscopy Conference
• /
• 2001.06a
• /
• pp.1158-1158
• /
• 2001

Fast and dynamic biochemical, enzymatic and morphological changes occur during the so-called generative development and during the vegetative processes in seeds. The most characteristic biochemical and compositional changes of this period are the formation and decline of storage components or their precursors, the change of their degree in polymerization and an extensive change in water content. The aim of the present study was to detect the maturation processes in seed nondestructively and to verify the applicability of near infrared spectroscopic methods in the measurement of physiological, chemical and biochemical changes in wheat seed. The amount and variation of different water “species” has been changed intensively during maturation. Characteristic changes of three water absorption bands (1920, 1420 and 1150 nm) during maturation were analysed. It was concluded that the free/bound transition of water molecules could be followed sensitively in different region of NIR spectra. Kinetic changes of carbohydrate reserves were characteristic during maturation. An intensive formation and decline of carbohydrate reserves were observed during early stage of maturation (0 -13 days, high energy demand). An accelerated formation of storage carbohydrates (starch) was detected in the second phase of maturation. Five characteristic absorption bands were analysed which were sensitive indicators the changes of carbohydrates occurred during maturation. Precursors of protein synthesis and the synthesis of reserve proteins and their kinetic changes during maturation were followed from NIR spectra qualitative and qualitatively. Dynamic formation of amino acids and the changes of N forms were detected by spectroscopic, chromatographic and by capillary electrophoresis methods. Calibration equations were developed and validated in order to measure the optimal maturation time protein and moisture content of developing wheat seeds. The spectroscopic methods are offering chance and measurement potential in order to detect fine details of physiological processes. The spectra have many hidden details, which can help to understand the biochemical background of processes.

• Journal of Pharmaceutical Investigation
• /
• v.37 no.6
• /
• pp.377-395
• /
• 2007

Near infrared(NIR) spectral data have been used for the noninvasive analysis of various biological samples. Nonetheless, absorption bands of NIR region are overlapped extensively. It is very difficult to select the proper wavelengths of spectral data, which give the best PCR(principal component regression) models for the analysis of constituents of biological samples. The NIR data were used after polynomial smoothing and differentiation of 1st order, using Savitzky-Golay filters. To find the best PCR models, all-possible combinations of available principal components from the given NIR spectral data were derived by in-house programs written in MATLAB codes. All of the extensively generated PCR models were compared in terms of SEC(standard error of calibration), $R^2$, SEP(standard error of prediction) and SECP(standard error of calibration and prediction) to find the best combination of principal components of the initial PCR models. The initial PCR models were found by SEC or Malinowski's indicator function and a priori selection of spectral points were examined in terms of correlation coefficients between NIR data at each wavelength and corresponding concentrations. For the test of the developed program, aqueous solutions of BSA(bovine serum albumin) and glucose were prepared and analyzed. As a result, the best PCR models were found using a priori selection of spectral points and the final model selection by SEP or SECP.

• Proceedings of the Korean Society of Near Infrared Spectroscopy Conference
• /
• 2001.06a
• /
• pp.3102-3102
• /
• 2001

Constituents of several .representative seaweeds, such as wakame Undaria pinnatifida; hijikia Hizikia fusifome; and kombu Laminaria japonica, were found to have fairly large reaction rates determined by quenching experiments of emission spectra in the near-infrared region (1max: 1270 nm) from singlet oxygen (102). Emission spectra of singlet oxygen generated from an aqueous solution of Rose Bengal under irradiation with a green laser (330 nm) were measured by a near-infrared (NIR) emission spectrometer constructed in our laboratory. The quenching experiments were as follows: Intensities of emission spectra were measured in the absence (I0) and in the presence of the seaweed constituents (I): Ratios of I0/I were plotted against every concentration of the quenchers (Stern-Volmer plots) which gives a straight line. The slope of each line gives a kqt value which gives a quenching constant kq value (an antioxidative constant against singlet oxygen) when the t value (half-life time of singlet oxygen in the solvent used) was given. The determined reaction rates are between 103-105 (g/l)-ls-1; the larger ones are as large as that of ascorbic acid, 8.4 ${\times}$ 104 (g/1)-ls-1. Most of these seaweed constituents also showed antioxidative activity against auto-oxidation and superoxide as well as their immunological enhancing activity. These results suggest a possibility that dietary fibers which are supposed to prevent the large-intestine cancer by their physical properties may prevent the cancer, at least in parts, by their chemical, antioxidative activity.

• Journal of Biosystems Engineering
• /
• v.43 no.3
• /
• pp.219-228
• /
• 2018

Purpose: This study evaluated the feasibility of a near-infrared spectroscopy technique for the rancidity prediction of soybean oil. Methods: A near-infrared spectroscopy technique was used to evaluate the rancidity of soybean oils which were artificially deteriorated. A soybean oil sample was collected, and the acid values were measured using titrimetric analysis. In addition, the transmission spectra of the samples were obtained for whole test periods. The prediction model for the acid value was constructed by using a partial least-squares regression (PLSR) technique and the appropriate spectrum preprocessing methods. Furthermore, optimal wavelength selection methods such as variable importance in projection (VIP) and bootstrap of beta coefficients were applied to select the most appropriate variables from the preprocessed spectra. Results: There were significantly different increases in the acid values from the sixth days onwards during the 14-day test period. In addition, it was observed that the NIR spectra that exhibited intense absorption at 1,195 nm and 1,410 nm could indicate the degradation of soybean oil. The PLSR model developed using the Savitzky-Golay $2^{nd}$ order derivative method for preprocessing exhibited the highest performance in predicting the acid value of soybean oil samples. onclusions: The study helped establish the feasibility of predicting the rancidity of the soybean oil (using its acid value) by means of a NIR spectroscopy together with optimal variable selection methods successfully. The experimental results suggested that the wavelengths of 1,150 nm and 1,450 nm, which were highly correlated with the largest absorption by the second and first overtone of the C-H, O-H stretch vibrational transition, were caused by the deterioration of soybean oil.

• Journal of The Korean Society of Grassland and Forage Science
• /
• v.40 no.4
• /
• pp.259-264
• /
• 2020

The aim of this study was to investigate the feasibility of discrimination 12 different cultivar of sorghum × sudangrass hybrid (Sorghum genus) seed through near infrared spectroscopy (NIRS). The amount of samples for develop to the best discriminant equation was 360. Whole samples were applied different three spectra range (visible, NIR and full range) within 680-2500 nm wavelength and the spectrastar 2500 Near near infrared was used to measure spectra. The calibration equation for discriminant analysis was developed partial least square (PLS) regression and discrimination equation (DE) analysis. The PLS discriminant analysis model for three spectra range developed with mathematic pretreatment 1,8,8,1 successfully discriminated 12 different sorghum genus. External validation indicated that all samples were discriminated correctly. The whole discriminant accuracy shown 82 ~ 100 % in NIR full range spectra. The results demonstrated the usefulness of NIRS combined with chemometrics as a rapid method for discrimination of sorghum × sudangrass hybrid cultivar through seed.

• Journal of the Korean Wood Science and Technology
• /
• v.44 no.6
• /
• pp.852-863
• /
• 2016

Wood-plastic composite (WPC) is a promising and sustainable material, and refers to a combination of wood and plastic along with some binding (adhesive) materials. In comparison to pure wood material, WPCs are in general have advantages of being cost effective, high durability, moisture resistance, and microbial resistance. The properties of WPCs come directly from the concentration of different components in composite; such as wood flour concentration directly affect mechanical and physical properties of WPCs. In this study, wood powder concentration in WPC was determined by Fourier transform near-infrared (FT-NIR) and Fourier transform infrared (FT-IR) spectroscopy. The reflectance spectra from WPC in both powdered and tableted form with five different concentrations of wood powder were collected and preprocessed to remove noise caused by several factors. To correlate the collected spectra with wood powder concentration, multivariate calibration method of partial least squares (PLS) was applied. During validation with an independent set of samples, good correlations with reference values were demonstrated for both FT-NIR and FT-IR data sets. In addition, high coefficient of determination (${R^2}_p$) and lower standard error of prediction (SEP) was yielded for tableted WPC than powdered WPC. The combination of FT-NIR and FT-IR spectral region was also studied. The results presented here showed that the use of both zones improved the determination accuracy for powdered WPC; however, no improvement in prediction result was achieved for tableted WPCs. The results obtained suggest that these spectroscopic techniques are a useful tool for fast and nondestructive determination of wood concentration in WPCs and have potential to replace conventional methods.