• Bulletin of the Korean Chemical Society
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• 제24권9호
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• pp.1345-1350
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• 2003

Principal component analysis based two-dimensional (PCA-2D) correlation analysis is applied to FTIR spectra of polystyrene/methyl ethyl ketone/toluene solution mixture during the solvent evaporation. Substantial amount of artificial noise were added to the experimental data to demonstrate the practical noise-suppressing benefit of PCA-2D technique. 2D correlation analysis of the reconstructed data matrix from PCA loading vectors and scores successfully extracted only the most important features of synchronicity and asynchronicity without interference from noise or insignificant minor components. 2D correlation spectra constructed with only one principal component yield strictly synchronous response with no discernible a asynchronous features, while those involving at least two or more principal components generated meaningful asynchronous 2D correlation spectra. Deliberate manipulation of the rank of the reconstructed data matrix, by choosing the appropriate number and type of PCs, yields potentially more refined 2D correlation spectra.

• Bulletin of the Korean Chemical Society
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• 제26권12호
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• pp.2027-2032
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• 2005

This paper demonstrates details of thermal behavior of Langmuir-Blodgett (LB) film of poly(tert-butyl methacrylate) (PtBMA) by using the principal component analysis based two-dimensional correlation spectroscopy (PCA2D) through eigenvalue manipulating transformation (EMT). By uniformly lowering the power of a set of eigenvalues associated with the original data, the smaller eigenvalues becomes more prominent and the subtle contribution from minor components is now highlighted much more strongly than the original data. Thus, the subtle difference of thermal behavior of LB film of PtBMA from minor components, which is not readily detectable in the conventional 2D correlation analysis, is much more noticeable than the original data. PCA2D correlation spectra with EMT operation for the temperature-dependent IR spectra of LB film of PtBMA reveal the hidden property of phase transition processes during heating.

• Bulletin of the Korean Chemical Society
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• 제33권10호
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• pp.3391-3396
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• 2012

Two-dimensional infrared (2D-IR) spectroscopy can probe the fast structural evolution of molecules under thermal equilibrium. Vibrational frequency fluctuation caused by structural evolution produced the time-dependent line shape change in 2D-IR spectrum. A variety of methods has been used to connect the evolution of 2D-IR spectrum with Frequency-Frequency Correlation Function (FFCF), which connects the experimental observables to a molecular level description. Here, a new method to extract FFCF from 2D-IR spectra is described. The experimental observable is the time-dependent frequency shift of maximum peak position in the slice spectrum of 2D-IR, which is taken along the excitation frequency axis. The direct relation between the 2D-IR peak shift and FFCF is proved analytically. Observing the 2D-IR peak shift does not need the full 2D-IR spectrum which covers 0-1 and 1-2 bands. Thus data collection time to determine FFCF can be reduced significantly, which helps the detection of transient species.

• Bulletin of the Korean Chemical Society
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• 제25권3호
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• pp.426-428
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• 2004

• 대한화학회지
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• 제47권5호
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• pp.447-459
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• 2003

일반화된 이차원 상관 분광학은 모든 분자 분광학 즉, 적외선 (infrared, IR), 근적외선 (near-infrared, NIR), 라만 (Raman) 및 형광 (fluorescence) 분광학뿐만 아니라 X-ray 회절, X-ray 흡수 분광학 (XAS), 크로마토그래피 (chromatography) 등에 적용되어 시간뿐만 아니라 온도, 압력, 농도, 조성과 같은 다른 물리적 변화인 외부 섭동 (perturbation) 아래에서 얻은 스펙트럼 분석의 새로운 분광학으로 다양한 분야의 연구가 활발히 진행 중이다. 또한 같은 외부 섭동 아래에서 얻은 완전히 다른 두 스펙트럼의 2D hetero-spectral correlation analysis가 가능하므로 다양한 분야 즉, 생체 물질, 고분자, 나노입자 등의 연구가 활발히 진행 중이다. 이런 다양한 분야의 응용성 때문에 ？일반？?이차원 상관 분광학？？물리, 분석, 고분자, 나노물질 및 생화학 연구에 새로운 방향을 제시할 수 있을 뿐만 아니라 바이오 나노기술 연구에 상승 효과를 제공할 수 있다. 본 논문은 "일반화된 이차원 상관 분광학"의 원리와 그 다양한 응용성을 본 저자들의 연구를 중심으로 소개하고자 한다.

• Bulletin of the Korean Chemical Society
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• 제24권9호
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• pp.1243-1244
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• 2003

• 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.

• 한국고분자학회:학술대회논문집
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• 한국고분자학회 2006년도 IUPAC International Symposium on Advanced Polymers for Emerging Technologies
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• pp.355-355
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• 2006

In this study, we have applied principal component analysis-based 2D (PCA2D) correlation spectroscopy to the temperature-dependent IR spectra of biodegradable poly(hydroxyalkanoate). PCA2D analysis reveals clearly that there are two components in crystalline band of C=O stretching mode without being hampered by noise. To better understand the thermal behavior of biodegradable poly(hydroxyalkanoate), eigenvalue manipulating transformation (EMT) technique was also employed. By uniformly lowering the power of a set of eigenvalues associated with the original data, the subtle contributions from minor eigenvectors are highlighted. Details of thermal behavior of biodegradable poly(hydroxyalkanoate) studied by PCA2D correlation spectroscopy with EMT will be discussed.

• Journal of the Optical Society of Korea
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• 제18권5호
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• pp.558-563
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• 2014

Sum-frequency generation spectra of a Langmuir monolayer on water surface at varying surface areas were studied with two-dimensional correlation analysis. Upon enlarging the area/molecule of the Langmuir monolayer, the sum-frequency spectra changed reflecting the conformation change of the alkyl chains of the molecules in the monolayer. These changes stood out more clearly by employing two-dimensional correlation analysis of the above sum-frequency spectra. Features not very pronounced in the original spectra such as closely-spaced spectral bands can also be easily distinguished in the two-dimensional correlation spectra.

• 대한화학회지
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• 제48권3호
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• pp.261-265
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• 2004

12-4라는 액정올리고머가 액정이 되는 과정에서 일어나는 동력학을 2차원 라만상관분광법을 이용하여 연구하였다. 분광법의 결과로부터 에틸그룹 옆에 붙어있는 자유 카보닐 그룹이 먼저 움직이고, 수소결합을 이룬 카보닐 그룹이 나중에 움직인다는 것을 알아내었다. 반면에 바이페닐그룹사이에 존재하는 자유 카보닐 그룹은 좀처럼 움직이지 않는 것으로 나타났다. 샘플-샘플상관분광법의 결과로부터는 액정이 되는 온도 135$^{\circ}C$보다 훨씬 낮은 온도인 50$^{\circ}C$에서 이미 카보닐 그룹의 움직임이 있음을 알 수 있었다.