• 대한화학회지
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• 제63권2호
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• pp.78-84
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• 2019

High-resolution $^1H$ NMR spectroscopic technique has been widely used as one of the most powerful analytical tools in food chemistry as well as to define molecular structure. The $^1H$ NMR spectra-based metabolomics has focused on classification and chemometric analysis of complex mixtures. The principal component analysis (PCA), an unsupervised clustering method and used to reduce the dimensionality of multivariate data, facilitates direct peak quantitation and pattern recognition. Using a combination of these techniques, the various green teas and black teas brewed were investigated via metabolite profiling. These teas were characterized based on the leaf size and country of cultivation, respectively.

• 분석과학
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• 제14권4호
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• pp.311-316
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• 2001

본 연구는 한약재 중 우리 나라의 여러 지역에서 재배되고 있는 황기를 선택하여 유도결합 플라스마 분광분석법(inductively coupled plasma-atomic emission spectroscopy ; ICP-AES)을 이용한 미량성분을 분석하여 principal component analysis(PCA)와 pattern recognition의 원리를 이용한 chemometrics Analysis로 한약재에 함유된 미량 금속 성분 함량에 의한 원산지 판별의 가능성을 조사하였다. 황기와 토양시료는 각각 $HNO_3$와 $H_2O_2$ 그리고 $HNO_3$와 HCl를 첨가하여 microwave oven을 사용하여 전처리 하였다. ICP-AES를 사용하여 황기와 황기를 재배한 토양 속에 들어 있는 미량 금속 성분으로는 Mg, Al, K, Ca, Ti, Mn, Fe, Cu, Zn, and Ba 등이 있으며 그 중 Al과 Fe 그리고 Zn과 Ti의 함량으로는 PCA와 pattern recognition을 이용하여 각 재백지의 황기와 토양간의 연계성을 살펴보았다. 그 결과 국내산 황기와 중국산 황기를 PCA 방법으로 원산지 판별이 가능하였으며 구례, 예천, 제천, 그리고 정선의 국내산 황기의 원산지 판별이 가능하였다.

• 대한화학회지
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• 제53권6호
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• pp.717-726
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• 2009

Triton X-100이 함유된 상태에서 정색시약인 1-(2-thiazolylazo)-2-naphthol이 첨가된 물에서 구리 (II), 니켈(II)과 아연(II)의 동시 분광광도법적 정량을 위한 다변량 모델들이 개발되었다. 분광학적 간섭의 단점을 극복하기 위해서, 주성분회귀분석법(PCR)과 부분최소자승법(PLS) 다변량 분석법적 접근이 적용되었다. 다양한 시험 세트를 사용하여 본 방법의 수행이 입증되었고 그 결과들이 비교되었다. 일반적으로 PLS와 PCR 모델들 사이에 분석적 수행에서의 심각한 차이가 없었다. $Cu^{2+}$, $Ni^{2+}$ and $Zn^{2+}$ 의 세 성분들을 사용한 예측의 제곱근 평균 제곱 오차(RMSEP)들은 각각 0.018, 0.010, 0.011 ppm이었다. 또한 감도, 분석감도, 검출한계(LOD)와 같은 가치들의 측면들이 평가되었다. 본 논문에서 제안하는 과정이 화합물 혼합용액과 수돗물 속의 $Cu^{2+}$, $Ni^{2+}$ and $Zn^{2+}$의 동시 검출에 적용되었을 때에 높은 신뢰도가 성취되었다.

• 대한화학회지
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• 제53권6호
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• pp.693-703
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• 2009

소염제 piroxicam (PX, 4-hydroxy-2-methyl-N-2-pridyl-2H-1, 2-benzothiazine-3-carboxadiamide-1,1-dioxide)의 착물형성을 전이금속이온, Co(II), Ni(II), Cu(II), Zn(II)과 함께 메탄올(MeOH)/물 이성분 혼합물에서 25$^{\circ}C$, 일정한 pH=5.0와 I=0.1 M에서 분광광도법으로 연구하였다. 컴퓨터 프로그램 SQUAD를 스팩트라 데이터로부터 원하는 정보를 얻는데 사용하였다. Fitting 과정의 output은 안정도 상수, 평가한 안정도 상수의 표준편차, 농도분포 다아그램, 모든 종의 스팩트럼 프로파일이다. Co(II), Ni(II), Cu(II), Zn(II)의 PX 착체의 안정도 순서는 Cu(II) > Co(II) > Ni(II) ${\approx}$ Zn(II) 순서이다. 이것은 이들 금속이 온들이 기하학적 경향이 다른 이유일 것이다. PX의 산성도 상수는 다른 pH 값에서 흡수 스펙트럼으로 부터 위의 조건에서 역시 결정하였다. 컴퓨터 프로그램 DATAN을 PX의 산성도 상수의 결정하는 데 사용하였다. 산성도 상수의 validity는 잘 알려진 컴퓨터 프로그램 SPECFIT/32을 사용하였다. 안정 및 산성도 상수의 용매성질, 음이온과 같은 다른 인자의 효과에 관하여 자세하게 논의하였다.

• Bulletin of the Korean Chemical Society
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• 제31권2호
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• pp.379-383
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• 2010

Metabolites of colorectal cancer tissues from 12 patients were analyzed and compared with those of the normal tissues by two-dimensional NMR spectroscopy. NMR data were analyzed with the help of the metabolome database and the statistics software. Cancerous tissues showed significantly altered metabolic profiles as compared to the normal tissues. Among such metabolites, the concentrations of taurine, glutamate, choline were notably increased in the cancerous tissues of most patients, and those of glucose, malate, and glycerol were decreased. Changes in individual metabolites varied significantly from patient to patient, but the combination of such changes could be used to distinguish cancerous tissues from normal ones, which could be done by PCA analysis. The traditional chemometric analysis was also performed using AMIX software. By comparing those two results, the analysis via $^1H-^{13}C$ HSQC spectra proved to be more robust and effective in assessing and classifying global metabolic profiles of the colorectal tissues.

• Bulletin of the Korean Chemical Society
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• 제29권8호
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• pp.1510-1518
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• 2008

Results of intrinsic and extrinsic fluorescence studies on choline oxidase revealed that the enzyme at high alkaline pH values has more accessible hydrophobic patches relative to acidic pH. Fluorescence quenching studies with acrylamide confirm these changes. The quenching constants were also determined at different pH(s) by using the Stern-Volmer equation. CD studies showed that at higher pH a transition from $\alpha$-helix to $\beta$- structure was appeared while at lower pH the content of $\alpha$-helix structure was increased. Furthermore, analysis of the spectral data using chemometric method gave evidence for existence of intermediate components at very high pH(s). Results of thermal denaturation evaluated that the enzyme has the most instability at higher pH(s). Altogether low and high pH values caused significant alteration on secondary and tertiary structures of choline oxidase via inducing of an intermediate.

• Journal of Biosystems Engineering
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• 제40권4호
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• pp.394-408
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• 2015

Spectroscopy is an emerging technology for the quality assessment of pharmaceutical samples, from tablet manufacturing to final quality assurance. The traditional methods for the quality management of pharmaceutical tablets are time consuming and destructive, while spectroscopic techniques allow rapid analysis in a non-destructive manner. The advantage of spectroscopy is that it collects both spatial and spectral information (called hyperspectral imaging), which is useful for the chemical imaging of pharmaceutical samples. These chemical images provide both qualitative and quantitative information on tablet samples. In the pharmaceutics, spectroscopic techniques are used for a variety of applications, such as analysis of the homogeneity of powder samples as well as determination of particle size, product composition, and the concentration, uniformity, and distribution of the active pharmaceutical ingredient in solid tablets. This review paper presents an introduction to the applications of various spectroscopic techniques such as hyperspectroscopy and vibrational spectroscopies (Raman spectroscopy, FT-NIR, and IR spectroscopy) for the quality and safety assessment of pharmaceutical solid dosage forms. In addition, various chemometric techniques that are highly essential for analyzing the spectroscopic data of pharmaceutical samples are also reviewed.

• 한국근적외분광분석학회:학술대회논문집
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• 한국근적외분광분석학회 2001년도 NIR-2001
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• pp.1289-1289
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• 2001

Water-methanol and water-acetonitrile mixtures are frequently used as HPLC solvent system and strong hydrogen bonding is well-known. But a detailed aspect of water-methanol and/or water-acetonitrile mixtures have not been shown with direct spectral evidence. Recently, near infrared spectroscopy and chemometric data refinery have been successfully combined in many applications. On the basis of factor analytical methods, the spectral features of water-methanol and water-acetonitrile mixtures were studied to reveal the detail of mixtures. Water-methanol and water-acetonitrile mixtures were prepared with varying concentration of each constituent and near infrared spectral data were acquired in the range of 1100-2500nm with 2-nm interval. The data matrices were analysed with ITTFA(Iterative Target Transform Factor Analysis) algorithm implemented as MATLAB codes. As a result, the concentration profiles of water, methanol and water-methanol complex were resolved and the spectra of water-methanol complexes were calculated, which cannot be acquired with pure complexes. A similar result was obtained with NIR spectral data of water-acetonitrile mixtures. Moreover, pure spectra of hydrogen-bonding complexes of water-methanol and water-acetonitrile can be computed, while any other usual physical methods cannot isolated those complexes for acquiring pure component spectra.

• 한국펄프종이공학회:학술대회논문집
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• 한국펄프종이공학회 2006년도 PAN PACIFIC CONFERENCE vol.1
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• pp.137-140
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• 2006

This paper describes a technique combining chemometrics with UV spectroscopy for the determination of the concentra tions of two tissue additives (i.e., wet strength and softening agents) in a cellulose fiber containing solution. In single as ent solutions, the concentration of the additive can be measured by UV spectroscopy at the wavelength where the species having absorption. For a binary (i.e., containing two additives) solution system, the spectral characterization is very complicated. However, if aided by a chemometrical calibration technique, each additive in the binary solution can be quantified simultaneously. The present method is very rapid and simple, it can easily perform a continuous measurement in the changes in the additives' concentration after fiber addition, and therefore this becomes a valuable tool for the adsorption kinetics study of chemical additives onto the cellulose fibers. The time-dependent adsorption behaviors of the wet-strength, softening agent, and their both on fiber were also presented.

• 대한화학회지
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• 제36권1호
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• pp.113-124
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• 1992

Chemometrics의 한 분야인 패턴인지(pattern recognition)법을 한국산 고대 유리시료 94종의 중성자방사화분석으로부터 얻은 다변수데이타에 적용하였다. unsupervised learning의 방법인 주성분분석과 비선형도시법으로 시료를 분류한 결과 유리시료는 6개의 군을 형성하였다. 6개의 참조시료셋트와 시험시료셋트에 supervised learning의 SIMCA법을 적용시켰다. 그 결과 참조시료셋트는 주성분분석법 및 비선형도시법의 결과와 일치하였고 시험시료셋트에서 33개의 시료 중 17개 시료에 대해 시료가 속한 군을 판정할 수 있었다.