• Clean Technology
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• v.18 no.1
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• pp.31-37
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• 2012

Biomass has become a major feedstock for bioenergy and other bio-based products because of its renewability and environmental benefits. Various researches have been done in the prediction of crucial characteristics of biomass, including the active utilization of spectroscopy data. Near infrared (NIR) spectroscopy has been widely used because of its attractive features: it's non-destructive and cost-effective producing fast and reliable analysis results. This work developed the multivariate statistical scheme for predicting weight loss profiles based on the utilization of NIR spectra data measured for six lignocellulosic biomass types. Wavelet analysis was used as a compression tool to suppress irrelevant noise and to select features or wavelengths that better explain NIR data. The developed scheme was demonstrated using real NIR data sets, in which different prediction models were evaluated in terms of prediction performance. In addition, the benefits of using right pretreatment of NIR spectra were also given. In our case, it turned out that compression of high-dimensional NIR spectra by wavelet and then PLS modeling yielded more reliable prediction results without handling full set of noisy data. This work showed that the developed scheme can be easily applied for rapid analysis of biomass.

• Proceedings of the Korean Society of Near Infrared Spectroscopy Conference
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• 2001.06a
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• pp.1282-1282
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• 2001

Near Infrared (NIR) spectra has long been used in industry to monitor rates of reactions via calculation of analyte concentrations. However, the kinetic information is inherent in the data through spectral ratios. Two-dimensional correlation spectroscopy (2D-COS) is a spectral method that is based on changes (e.g. concentration) in time and is therefore uniquely suited for reaction monitoring. This method is especially useful in the understanding of how the reaction(s) proceeds. We will show the application of 2D-COS to synthetic kinetic data from different reaction orders to illustrate the method. We will then show application to real reactions of various orders. Finally, we will illustrate how 2D-COS will be of specific interest to developing optimized industrial reactions.

• Bulletin of the Korean Chemical Society
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• v.22 no.1
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• pp.37-42
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• 2001

Ridge regression is compared with multiple linear regression (MLR) for determination of Research Octane Number (RON) when the baseline and signal-to-noise ratio are varied. MLR analysis of near-infrared (NIR) spectroscopic data usually encounters a collinearity problem, which adversely affects long-term prediction performance. The collinearity problem can be eliminated or greatly improved by using ridge regression, which is a biased estimation method. To evaluate the robustness of each calibration, the calibration models developed by both calibration methods were used to predict RONs of gasoline spectra in which the baseline and signal-to-noise ratio were varied. The prediction results of a ridge calibration model showed more stable prediction performance as compared to that of MLR, especially when the spectral baselines were varied. . In conclusion, ridge regression is shown to be a viable method for calibration of RON with the NIR data when only a few wavelengths are available such as hand-carry device using a few diodes.

• Bulletin of the Korean Chemical Society
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• v.20 no.9
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• pp.1021-1025
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• 1999

Near-infrared (NIR) spectroscopy has been successfully utilized for the rapid identification of six typical petroleum products such as light straight-run (LSR), naphtha, kerosine, light gas oil (LGO), gasoline, and diesel. The spectral features of each product were reasonably differentiated in the NIR region, and the spectral differences provided enough qualitative spectral information for discrimination. For discrimination, principal component analysis (PCA) combined with Mahalanobis distance was used to identify each petroleum product from NIR spectra. The results showed that each product was accurately identified with an accuracy over 95%. Most noticeably, LSR, kerosine, gasoline, and diesel samples were predicted with identification accuracy of 99%. The overall results ensure that a portable NIR instrument combined with a multivariate qualitative discrimination method can be efficiently utilized for rapid and simple identification of petroleum products. This is especially important when local at-site measurements are necessary, such as accidental petroleum leakage and regulation of illegal product blending.

• Proceedings of the Korean Society of Near Infrared Spectroscopy Conference
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• 2001.06a
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• pp.1247-1247
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• 2001

Constituents of animal biofluids such as milk, blood and urine contain information specifically related to metabolic and health status of the ruminant animals. Some changes in composition of biofluids can be attributed to disease response of the animals. Mastitis is a major problem for the global dairy industry and causes substantial economic losses from decreasing milk production and reducing milk quality. The purpose of this study was to investigate potential of NIRS combined with multivariate analysis for cow's mastitis diagnosis based on NIR spectra of milk, blood and urine. A total of 112 bulk milk, urine and blood samples from 4 Holstein cows were analyzed. The milk samples were collected from morning milking. The urine samples were collected before morning milking and stored at -35$^{\circ}C$ until spectral analysis. The blood samples were collected before morning milking using a catheter inserted into the carotid vein. Heparin was added to blood samples to prevent coagulation. All milk samples were analyzed for somatic cell count (SCC). The SCC content in milk was used as indicator of mastitis and as quantitative parameter for respective urine and blood samples collected at same time. NIR spectra of blood and milk samples were obtained by InfraAlyzer 500 spectrophotometer, using a transflectance mode. NIR spectra of urine samples were obtained by NIR System 6500 spectrophotometer, using 1 mm sample thickness. All samples were divided into calibration set and test set. Class variable was assigned for each sample as follow: healthy (class 1) and mastitic (class 2), based on milk SCC content. SIMCA was implemented to create models of the respective classes based on NIR spectra of milk, blood or urine. For the calibration set of samples, SIMCA models (model for samples from healthy cows and model for samples from mastitic cows), correctly classified from 97.33 to 98.67% of milk samples, from 97.33 to 98.61% of urine samples and from 96.00 to 94.67% of blood samples. From samples in the test set, the percent of correctly classified samples varied from 70.27 to 89.19, depending mainly on spectral data pretreatment. The best results for all data sets were obtained when first derivative spectral data pretreatment was used. The incorrect classified samples were 5 from milk samples,5 and 4 from urine and blood samples, respectively. The analysis of changes in the loading of first PC factor for group of samples from healthy cows and group of samples from mastitic cows showed, that separation between classes was indirect and based on influence of mastitis on the milk, blood and urine components. Results from the present investigation showed that the changes that occur when a cow gets mastitis influence her milk, urine and blood spectra in a specific way. SIMCA allowed extraction of available spectral information from the milk, urine and blood spectra connected with mastitis. The obtained results could be used for development of a new method for mastitis detection.

• YAKHAK HOEJI
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• v.47 no.3
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• pp.148-153
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• 2003

Skin moisture is an important factor in skin health. Measurement of moisture content can provide diagnostic information on the condition of skin. In this study, a portable near-infrared (NIR) system was newly integrated with a photo diode array detector that has no moving parts, and this system has been successfully applied for the evaluation of human skin moisture. Diffuse reflectance spectra were collected and transformed to absorbance using 1 nm step size over the wavelength range of 1100 nm to 2200 nm. Partial least squares regression (PLSR) was applied to develop a calibration model. For practical use for the evaluation of human skin moisture, the PLS model for human skin moisture was developed in vivo using the portable NIR system on the basis of the relative water content values of stratum corneum from the conventional capacitance method. The PLS model showed a good correlation. The calibration with the use of PLS model predicted human moisture with a standard error of prediction (SEP) of 3.5 at 1120∼1730 nm range. This study showed the possibility of skin moisture measurement using portable NIR system.

• Proceedings of the Korean Society of Near Infrared Spectroscopy Conference
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• 2001.06a
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• pp.1011-1011
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• 2001

In general, NIR reflectance spectra (whether recorded using log(1/R) or the Kubelka-Munk function) are not linear functions of the concentration of the absorbers which we are measuring. There are several causes for this non-linearity, the most commonly cited one being front surface reflection. However, non-linearity also arises from the effects of particle size, sample thickness, void fraction, and experimental arrangement. In this talk, we will attempt to isolate the effects of the various causes, and show the effects of each, using both theoretical calculations and actual data. The listener should then be able to assess where we stand in our quest to produce “linear” data through pre-processing and/or alternate collection schemes.

• Environmental Analysis Health and Toxicology
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• v.15 no.1_2
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• pp.39-43
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• 2000

Linear alkyl sulfonates (LAS) constitute a large fraction of the surfactants used in cleaning processes in households, trade and industry Despite the industrial significance and the possible environmental impact of these compounds, the fast and inexpensive determination of LAS concentrations is still a difficult task. In this study, near infrared (NIR) spectroscopy which is a rapid spectroscopic analysis method compared with a traditional analytical method for the measurement of LAS concentration such as HPLC, GC and standard wet chemistry method. NIR spectra of LAS between 0.313 and 25.0% (w/v) in water were utilized to develop a calibration model. The best results (R ＝ 0.998, SEP ＝ 0.244% (w/v)) obtained by using partial least-squares regression with spectral data treatment and 2nd derivatization were comparable to the results (SEC ＝ 0.186% (w/v), SEP ＝ 0.206% (w/v)) obtained by using multiple linear least-squares regression (MLR). However, models based on derivative spectra have no significant advantage with MLR.

• YAKHAK HOEJI
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• v.49 no.2
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• pp.115-121
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• 2005

In this study, the performance of a portable NIR system and a FT NIR spectrometer were compared to determine water content of hairless mouse skin. The stratum corneum parts wer e separated from the epidermal tissues by trypsin solution. NIR diffuse reflectance spectra of hairless mouse skin were acquired using a fiber optic probe. In the near infrared, water molecules show two clear absorption bands at 1450 nm from first overtone of O-H stretching and 1940 nm from the combination involving O-H stretching and O-H deformation. It was found that the variations of O-H absorption band according to water content. Partial least squares regression (PLSR) was applied to develop a calibration model. The PLS model showed a good correlation between NIR predicted value and the absolute water content of separated hairless mouse skin, in vitro. For both the portable and the FT NIR spectrometer, These studies showed the possibility of a rapid and nondestructive skin moisture measurement using NIR spectroscopy. The portable NIR spectrometer with a photodiode arrays-microsensor could be more rapidly applied for the determination of water content with comparable accuracy with the performance of a FT spectrometer .

• Proceedings of the Korean Society for Agricultural Machinery Conference
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• 2000.11b
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• pp.210-218
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• 2000

Since the SSC(soluble solid contents) and titratable acidity of fruit are highly concerned to the taste, the need for measuring them by non-destructive technology such as NIR(Visual and Near-infrared) spectroscopy is increasing. Specially, in order to grade the quality of each fruit with a sorter at sorting and packing facilities, technologies for online measurement satisfying the tolerance in terms of accuracy and speed should be developed. Many researches have been done to develop devices to measure the internal qualities of fruit such as SSC, titratable acidity, firmness, etc. with the VIS(Visual)/NIR(Near Infrared) reflectance spectra. The distributions of the SSC, titratable acidity, firmness, etc. are different with respect to the position and depth of fruit, and generally the VIS/NIR light can interact with fruit in a few millimeters of pathlength, and it is very difficult to measure the qualities of inner flesh of fruit. Therefore, to measure the average concentrations of each quality factor such as SSC and titratable acidity with the reflectance-type NIR devices, the spectra of fruit at several positions should be measured. Recently, the interest about the transmittance-type VIS/NIR devices is increasing. NIR light can penetrate through the fruit about 1/10-1/1,000,000 %. Therefore, very intensive light source and very sensitive sensor should be adopted to measure the transmitted light spectra of intact fruit. The ultimate purpose of this study was to develop a device to measure the transmitted light spectra of intact fruit such as apple, pear, peach, etc. With the transmittance-type VIS/NIR device, the feasibility of measurement of the SSC and titratable acidity in intact fruit cultivated in Korea was tested. The results are summarized as follows; A simple measurement device which can measure the transmitted light spectra of intact fruit was constructed with sample holder, two 500W-tungsten halogen lamps, a real-time spectrometer having a very sensitive CCD array sensor and optical fiber probe. With the device, it was possible to measure the transmitted light spectra of intact fruit such as apple, pear and peach. Main factors affecting the intensity of transmitted light spectra were the size of sample, the radiation intensity of light source and the integration time of the detector. Sample holder should be designed so that direct light leakage to the probe could be protected. Preprocessing method to the raw spectrum data significantly influenced the performance of the nondestructive measurement of SSC and titratable acidity of intact fruit. Representative results of PLS models in predicting the SSC of peach were SEP of 0.558 Brix% and R2 of 0.819, and those in predicting titratable acidity were SEP of 0.056% and R2 of 0.655.