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

• Journal of environmental and Sanitary engineering
• /
• v.17 no.4
• /
• pp.61-67
• /
• 2002

NIRS(Near infrared spectroscopy) scanning from 1300nm to 2400nm was appl ied for the DEHP(di-(2 ethylhexyl)phthalate) in PVC(polyvinyl chloride_packing material. All samples were devided into calibration group and validation group. As a result of conduction the multiple regression analysis on the correlation between the NIR spectrum data and chemical assay value obtained by the Korea Food Sanitation Act. The validation model for measuring the DEHP content had R of 0.997, SEC of 0.132, SEP of 0.176 by MLR and R of 0.996, SEC of 0.142, SEP of 0.198 by PLS and the detection limit was 0.1%. The obtained results indicate that the NIR procedure can potentially be used as a nondestructive analysis method for the purpose of rapid and simple measurement of DEHP in PVC packing material.

• 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)

• Analytical Science and Technology
• /
• v.24 no.6
• /
• pp.519-526
• /
• 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
• /
• 2001.06a
• /
• pp.1281-1281
• /
• 2001

Near-infrared (NIR) spectra have bean measured for high-density (HDPE), linear low-density (LLDPE), and low-density (LDPE) polyethylene in pellet or thin films. The obtained spectra have been analyzed by conventional spectroscopic analysis methods and chemometrics. By using the second derivative, principal component analysis (PCA), and two-dimensional (2D) correlation analysis, we could separate many overlapped bands in the NIR. It was found that the intensities of some bands are sensitive to density and crystallinity of PE. This may be the first time that such bands in the NIR region have ever been discussed. Correlations of such marker bands among the NIR spectra have also been investigated. This sort of investigation is very important not only for further understanding of vibration spectra of various of PE but also for quality control of PE by vibrational spectroscopy. Figure 1 (a) and (b) shows a NIR reflectance spectrum of one of the LLDPE samples and that of PE, respectively. Figure 2 shows a PC weight loadings plot of factor 1 for a score plot of PCA for the 16 kinds of LLDPE and PE based upon their 51 NIR spectra in the 1100-1900 nm region. The PC loadings plot separates the bands due to the $CH_3$ groups and those arising form the $CH_2$ groups, allowing one to make band assignments. The 2D correlation analysis is also powerful in band enhancement, and the band assignments based upon PCA are in good agreement with those by the 2D correlation analysis.(Figure omitted). We have made a calibration model, which predicts the density of LLDPE by use of partial least square (PLS) regression. From the loadings plot of regression coefficients for the model , we suggest that the band at 1542, 1728, and 1764 nm very sensitive to the changes in density and crystalinity.

• Proceedings of the Korean Society of Near Infrared Spectroscopy Conference
• /
• 2001.06a
• /
• pp.1133-1133
• /
• 2001

Fruit sweetness, as indexed by total soluble solids (TSS), and fruit acidity are key factors in the description of the fruit eating quality. Our group has been using short wave NIR spectroscopy (SW-NIR; 700-1100 nm) in combination with chemometric methods (PLS and MLR) for the non-invasive determination of the fruit eating quality (1,2). In order to further improve calibration performance, we have investigated SW-NIR spectra of sucrose and D-glucose. In previous reports on the band assignment for these sugars in the 1100-2500 nm spectral region (3-7), it has been established that change in concentration, temperature and physical state of sugars reflects on the shape and position of the spectral bands in the whole NIR region(5-7). The effect of change in concentration and temperature of individual sugar solutions and sugar spiked Juice samples was analysed using combined spectroscopic (derivative, difference, 2D spectroscopy) and linear regression chemometric (PLS, MLR) techniques. The results have been compared with the spectral data of a range of fruit types, varying in TSS content and temperature. In the 800-950 nm spectral region, the B-coefficients for apples, peaches and nectarines resemble those generated in a calibration of pure sucrose in water (Fig. 1). As expected, these fruits exhibit better calibration and prediction results than those in which the B-coefficients were poorly related to those for sugar.(Figure omitted).

• Proceedings of the Korean Society of Near Infrared Spectroscopy Conference
• /
• 2001.06a
• /
• pp.1161-1161
• /
• 2001

Rapid cost-effective methods of measuring wood quality are extremely important to tree improvement programs where it is necessary to test large numbers of trees. Non-destructive sampling of a forest can be achieved by using increment cores generally removed at breast height. At CSIRO Forestry and Forest Products methods for the rapid, non-destructive measurement of wood properties and wood chemistry based on increment core samples have been developed. In this paper the application of near infrared (NIR) spectroscopy to the prediction of a range solid wood properties, including density, longitudinal modulus of elasticity (E$\sub$L/) and microfibril angle (MFA), is described. Experiments conducted on individual species (Eucalyptus delegatensis and Pinus radiata), the two species combined and a number of mixed species from several genera are reported. NIR spectra were obtained from the radial/longitudinal face of each sample and used to develop calibrations for the measured physical properties. When the individual species were used the relationships between laboratory determined data and NIR fitted data were good in all cases. Coefficients of determination (R$^2$) ranging from 0.77 for MFA to 0.93 for stick density were obtained for E. delegatensis and R$^2$ ranging from 0.68 for MFA to 0.94 for strip density were obtained for P. radiata. The calibration statistics for the combined E. delegatensis and P. radiata samples were similar to those found for the individual species. As these results indicated that it might be possible to produce general calibrations based on samples from a number of species of a single genus or samples from a number of different genera, a wide range of species was subsequently tested. Good relationships were obtained for both density and E$\sub$L/. These calibrations had R$^2$ that were slightly lower than those determined using individual species and standard errors that were higher. The mixed species calibrations, when applied to the E. delegatensis and P. radiata sample sets, provided good estimates of density (stick and strip) and E$\sub$L/. The results demonstrated that a mixed species calibration, that encompasses wide variation in terms of, wood anatomy, chemistry and physical properties, could be used to rank trees. Experiments reported in this paper demonstrate that solid wood properties can be estimated by NIR spectroscopy. The method offers a rapid and non-destructive alternative to traditional methods of analysis and is applicable to large-scale non-destructive forest resource assessment, and to tree breeding and silvicultural programs.

• Korean Journal of Organic Agriculture
• /
• v.13 no.3
• /
• pp.281-289
• /
• 2005

In order to find out an alternative way of analysis of food waste compost, the Near Infrared Reflectance Spectroscopy(NIRS) was used for the compost assessment because the technics has been known as non-detructive, cost-effective and rapid method. One hundred thirty six compost samples were collected from Incheon food waste compost factory at Namdong Indurial Complex. The samples were analyzed for nitrogen, organic matter (OM), ash, P, and K using Kjedahl, ignition method, and acid extraction with spectrophotometer, respectively. The samples were scanned using FOSS NIRSystem of Model 6500 scanning mono-chromator with wavelength from $400\~2,400nm$ at 2nm interval. Modified partial Least Squares(MPLS) was applied to develop the most reliable calibration model between NIR spectra and sample components such as nitrogen, ash, OM, P, and K. The regression was validated using validation set(n=30). Multiple correlation coefficient($R^2$) and standard error of prediction(SEP) for nitrogen, ash, organic matter, OM/N ratio, P and K were 0.87, 0.06, 0.72, 1.07, 0.68, 1.05, 0.89, 0.31, 0.77, 0.06, and 0.64, 0.07, respectively. The results of this experiment indicates that NIRS is reliable analytical method to assess some components of feed waste compost, also suggests that feasibility of NIRS can be Justified in case of various sample collection around the year.

• Proceedings of the Optical Society of Korea Conference
• /
• 2003.02a
• /
• pp.128-129
• /
• 2003

최근 수년간 polarimetry, Raman spectroscopy, near infrared (NIR) absorption spectroscopy, NIR scattering, optoacoustics 등의 방법을 통하여 비침습적으로 Glucose의 농도를 측정하려는 연구가 많이 시도되었다. 일반적으로 이들 방법은 sensitivity 와 signal-to-noise ratio가 매우 낮고 복잡한 알고리즘이 요구되어져 glucose 농도 측정에 한계가 있음이 드러났다. 본 연구에서는 polarization sensitive optical coherence tomography (PS-OCT)에 사용되는 polarization sensitive low coherence inter-ferometer (PS-LCI) 기법을 이용하여 비침습적으로 glucose의 농도 측정을 가능하게 하는 시스템 개발에 중점을 두었다. (중략)

• Proceedings of the Optical Society of Korea Conference
• /
• 2003.07a
• /
• pp.258-259
• /
• 2003

최근 수년간 polarimetry, Raman spectroscopy, near infrared (NIR) absorption spectroscopy, NIR scattering, optoacoustics 등의 방법을 통하여 비침습적으로 Glucose의 농도를 측정하려는 연구가 많이 시도되었다. 일반적으로 이들 방법은 sensitivity 와 signal-to-noise ratio가 매우 낮고 복잡한 알고리즘이 요구되어져 glucose 농도 측정에 한계가 있음이 드러났다. 본 연구에서는 polarization sensitive low coherence interferometer (PS-LCI) 기법을 이용하여 농도에 따른 stokes parameters를 측정함으로써 비침습적으로 glucose를 측정하는 것이 가능한지 알아보는데 그 목적이 있다. (중략)