• Bulletin of the Korean Chemical Society
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• 제26권1호
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• pp.115-118
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• 2005

The miniaturized NIR (Near-infrared) spectrometer has been utilized for the determination of water content (1-19% range) in ethanol that is the most popular organic solvent in pharmaceutical industries. It has many potential capabilities that can replace the conventional analyzers especially for the on-line measurement since it is compact, versatile and cost-effective. By using two dimensional (2D) correlation spectroscopy, it was preliminarily investigated to find any unforeseen spectral distortion among the spectra collected from the miniaturized spectrometer. The 2D study revealed that the spectral variation clearly followed the variation of water concentration without any spectral distortion or abnormality. PLS (Partial Least Squares) was employed to build the calibration model and the resulting prediction performance was acceptable and stable over several days. Even though the miniaturized NIR system was evaluated to fairly simple chemical matrix, the overall study demonstrates the sufficient feasibility for diverse practical and industrial applications.

• 대한약학회:학술대회논문집
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• 대한약학회 2002년도 Proceedings of the Convention of the Pharmaceutical Society of Korea Vol.2
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• pp.400.2-400.2
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• 2002

Near-infrared(NIR) reflectance spectroscopy was employed to qualify various ploymorphs. We collected 8 potential polymorphs forms of Medicine T for this study. Near-infared spectra of the powder samples contained in glass vials were obtained over the wavelength region of 1100-1750nm. There were the peak around 1560nm in the 6 spectra among 8 spectra. Principal component analysis(PCA) has been performed to examine the qualitative difference of 8 polymorphs PC space. (omitted)

• 한국근적외분광분석학회:학술대회논문집
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• 한국근적외분광분석학회 2001년도 NIR-2001
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• pp.2111-2111
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• 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.

• 한국근적외분광분석학회:학술대회논문집
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• 한국근적외분광분석학회 2001년도 NIR-2001
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• pp.1529-1529
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• 2001

The watercore in apple is very important factor in storage and sorting of fruit. Most consumers tend to prefer the apple included watercore in immediately after harvest, however the watercore causes fruit flesh to brown during storage and lose the worth after all. But it is practically impossible to judge to the naked eye whether an apple has watercore or not. Therefore, the rapid, accurate and non-destructive analysis method for discrimination of watercore should be settled without delay. In this study we attempted the discrimination and quantitative analysis of watercore in apple fruit using near-infrared transmittance spectroscopy ‘Fuji’ apple fruits produced in Kyungpook of Korea was used in this experiment. The watercore content in apple was evaluated by graphic treatment of culled slice sections(10 mm). NIR transmittance spectra were collected over the 500 to 1000 nm spectral region with a spectrometer (Sentronic Co., Germany). The calibration models were carried out by partial least squares (PLS) analysis between NIR spectra data of apples and chemical data of watercore content. The spectra were different in absorbance between apple included watercore and not included one. Apple included watercore had higher absorption band than sample not included one at 732 and 820 nm. The calibration model seems to be accurate to predict the watercore content in apple fruit, the correlation coefficient (R) and root mean square error of prediction (RMSEP) were 0.99 and 0.93%, respectively. This result indicates that the PLSR calibration model by using NIR transmittance spectroscopy could be used for discrimination of watercore in apple fruit.

• 한국근적외분광분석학회:학술대회논문집
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• 한국근적외분광분석학회 2001년도 NIR-2001
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• pp.1284-1284
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• 2001

The transesterification of molten ethylene/vinylacetate (EVA) copolymers by octanol as a reagent and sodium methoxide as a catalyst in an extruder has been monitored by on-line near infrared (NIR) spectroscopy. A total of 60 NIR spectra were acquired for 37 minutes with the last spectrum recorded 31 minutes after the addition of octanol and catalyst was stopped. The experimental spectra show strong baseline fluctuations which are corrected for by multiplicative scatter correction (MSC). The chemometric methods of orthogonal projection approach (OPA) and multivariate curve resolution (MCR) were used to resolve the spectra and to derive concentration profiles of the species. The detailed analysis reveals the absence of completely pure variables that leads to small errors in the calculation of pure spectra. The initial estimation of a concentration that is necessary as an input parameter for MCR also presents a non-trivial task. We obtained results that were not ideal but applicable for practical concentration control. They enable a fast monitoring of the process in real-time and resolve the spectra of the EVA copolymer and the ethylene/vinyl alcohol (EVAL) copolymer to be very close to the reference spectra. The chemometric methods used and the decomposed spectra are discussed in detail.

• 한국전기전자재료학회논문지
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• 제24권5호
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• pp.398-403
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• 2011

Recently, Near-infrared (NIR)colorant is intriguing and attractive but full of challenges. Although some cyanine colorant have been commercialized, near-infrared colorant with intensive NIR absorption, good chemical and photo-stability, and high solubility still remain as target compound. Certain polycyclic aromatic compounds such as quaterrylene represent a key class of NIR colorant and also give rise to outstanding physical and chemical properties after appropriate chemical modification. In this study, We have tried to introduceimide functional group to quaterrylene in order to give chemical and thermal stability. Finally, N,N'-bis (2,6-diisopropylphenyl)-quarterrylene-3,4:13,14-tetracarboximide was synthesized and evaluated its properties using $^1H$ NMR, Maldi-tof, TGA, and UV/VIS/NIR spectroscopy as NIR colorant. The quaterrylene bisimide compound exhibit a excellent thermal stability and chemical stability.

• 한국근적외분광분석학회:학술대회논문집
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• 한국근적외분광분석학회 2001년도 NIR-2001
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• pp.4106-4106
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• 2001

A method to discriminate human gallstones by nea. infrared(NIR) spectrometry using a soft independent modeling of class analogy (SIMCA) has been studied. The fifty NIR spectra of gallstones in the wavenumber range from 4500 to 10,000 cm$\^$-1/ were measured. The forty samples were classified to three classes, cholesterol stone, calcium bilirubinate stone and calcium carbonate stone according to the contents of major components in each gallstone. The training set which contained objects of the different known class was constructed using forty NIR spectra and the test set was made with ten different gallstone spectra. The number of important principal components(PCs) to describe the class was determined by cross validation in order to improve the decision criterion of the SIMCA for the training set. The score plots of the class training set whose objects belong to the other classes were inspected. The critical distance of each class was computed using both the Euclidean distance and the Mahalanobis distance at a proper level of significance(${\alpha}$). Two methods were compared with respect to classification and their robustness towards the number of PCs selected to describe different classes.

• 약학회지
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• 제48권3호
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• pp.171-176
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• 2004

This study was described for measuring clinically relevant levels of glucose in undiluted plasma and whole blood by near-infrared (NIR) spectroscopy. Result from an initial measurement of major blood components powder was over-lapped the absorption bands of glucose at 1500-1600 nm. However, the NIR data of blood components were clearly separated by principle component analysis (PCA) space. By the use of partial least squares (PLS) regression, glucose concentrations in undiluted plasma and whole blood could be determined with standard errors of prediction (SEP) of 15 mg/dl and 76 mg/dl, respectively. Although these blood components possessed strong absorption bands that overlapped with the absorption bands of glucose, successful calibration models could be carried out.

• 한국근적외분광분석학회:학술대회논문집
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• 한국근적외분광분석학회 2001년도 NIR-2001
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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.

• 한국응용과학기술학회지
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• 제16권1호
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• pp.21-24
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• 1999

Sesame seed (Sesamum indicum L.) is an important seasoning in Korea and most korean consumer tend to eat the korean sesame seed as the best than other ones produced in oriental countries such as China and Japan. Near infrared reflectance spectroscopy (NIRS) was applied for discrimination according to geographical origin (Korea, China and so on) of sesame seeds. Near-infrared spectroscopy among the many kinds of techniques could provide a rapid screening, low cost solution to discriminate geographical origin of sesame seed. The objective of this study is to determine if NIR technique could be used to discriminate between the korean sesame seed and non-korean sesame seed by using the new method. Rapid, precise and nondestructive analysis method for determination of the geographic origin of sesame seeds were discriminated relative accurately according to geographical origin using PLS regression method.