• Title/Summary/Keyword: Spectral Modeling

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Simultaneous estimation of fatty acids contents from soybean seeds using fourier transform infrared spectroscopy and gas chromatography by multivariate analysis (적외선 분광스펙트럼 및 기체크로마토그라피 분석 데이터의 다변량 통계분석을 이용한 대두 종자 지방산 함량예측)

  • Ahn, Myung Suk;Ji, Eun Yee;Song, Seung Yeob;Ahn, Joon Woo;Jeong, Won Joong;Min, Sung Ran;Kim, Suk Weon
    • Journal of Plant Biotechnology
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    • v.42 no.1
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    • pp.60-70
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    • 2015
  • The aim of this study was to investigate whether fourier transform infrared (FT-IR) spectroscopy can be applied to simultaneous determination of fatty acids contents in different soybean cultivars. Total 153 lines of soybean (Glycine max Merrill) were examined by FT-IR spectroscopy. Quantification of fatty acids from the soybean lines was confirmed by quantitative gas chromatography (GC) analysis. The quantitative spectral variation among different soybean lines was observed in the amide bond region ($1,700{\sim}1,500cm^{-1}$), phosphodiester groups ($1,500{\sim}1,300cm^{-1}$) and sugar region ($1,200{\sim}1,000cm^{-1}$) of FT-IR spectra. The quantitative prediction modeling of 5 individual fatty acids contents (palmitic acid, stearic acid, oleic acid, linoleic acid, linolenic acid) from soybean lines were established using partial least square regression algorithm from FT-IR spectra. In cross validation, there were high correlations ($R^2{\geq}0.97$) between predicted content of 5 individual fatty acids by PLS regression modeling from FT-IR spectra and measured content by GC. In external validation, palmitic acid ($R^2=0.8002$), oleic acid ($R^2=0.8909$) and linoleic acid ($R^2=0.815$) were predicted with good accuracy, while prediction for stearic acid ($R^2=0.4598$), linolenic acid ($R^2=0.6868$) had relatively lower accuracy. These results clearly show that FT-IR spectra combined with multivariate analysis can be used to accurately predict fatty acids contents in soybean lines. Therefore, we suggest that the PLS prediction system for fatty acid contents using FT-IR analysis could be applied as a rapid and high throughput screening tool for the breeding for modified Fatty acid composition in soybean and contribute to accelerating the conventional breeding.

Infrared Characteristics of Some Flash Light Sources (섬광의 적외선 특성 연구)

  • Lim, Sang-Yeon;Park, Seung-Man
    • Korean Journal of Optics and Photonics
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    • v.27 no.1
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    • pp.18-24
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    • 2016
  • To effectively utilize a flash and predict its effects on an infrared device, it is essential to know the infrared characteristics of the flash source. In this paper, a study of the IR characteristics of flash light sources is carried out. The IR characteristics of three flash sources, of which two are combustive and the other is explosive, are measured with an IR characteristic measurement system over the middle- and long-wavelength infrared ranges. From the measurements, the radiances over the two IR ranges and the radiative temperatures of the flashes are extracted. The IR radiance of flash A is found to be the strongest among the three, followed by those of sources C and B. It is also shown that the IR radiance of flash A is about 10 times stronger than that of flash B, even though these two sources are the same type of flash with the same powder. This means that the IR radiance intensity of a combustive flash source depends only on the amount of powder, not on the characteristics of the powder. From the measured radiance over MWIR and LWIR ranges for each flashes, the radiative temperatures of the flashes are extracted by fitting the measured data to blackbody radiance. The best-fit radiative temperatures (equivalent to black-body temperatures) of the three flash sources A, B, and C are 3300, 1120, and 1640 K respectively. From the radiance measurements and radiative temperatures of the three flash sources, it is shown that a combustive source radiates more IR energy than an explosive one; this mean, in turn, that the effects of a combustive flash on an IR device are more profound than those of an explosive flash source. The measured IR radiances and radiative temperatures of the flash sources in this study can be used to estimate the effects of flashes on various IR devices, and play a critical role for the modeling and simulation of the effects of a flash source on various IR devices.

Solution Structure of 21-Residue Peptide (Asp 84-Leu 104), Functional Site derived from $p16^{INK4A}$ ($p16^{INK4A}$ 단백질 활성부위(Asp 84-Leu 104)의 용액상 구조)

  • Lee, Ho-Jin;Ahn, In-Ae;Ro, Seonggu;Choi, Young-Sang;Yoon, Chang No;Lee, Kang-Bong
    • Analytical Science and Technology
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    • v.13 no.4
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    • pp.494-503
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    • 2000
  • A 21-residue peptide corresponding to amino acids 84-104 of $p16^{INK4A}$, the tumor suppressor, has been synthesized and its structure was studied by Circular Dichroism, $^1H$ NMR spectroscopy and molecular modeling. A p16-derived peptide (84-104 amino acids) forming stable complex with CDK4 and CDK6 inhibits the ability of CDK4/6 to phosphorylate pRb in vitro, and blocks cell-cycle progression through G1/S phase as shown in the function of the full-length p16. Its NMR spectral data including NOEs, $^3J_{NH-H{\alpha}}$ coupling constants, $C_{\alpha}H$ chemical shift, the average amplitude of amide chemical shift oscillation and temperature coefficients indicate that the secondary structure of a p16-derived peptide is similar to that of the same region of full-length p16, which consists of helix-turn-helix structure. The 3-D distance geometry structure based on NOE-hased distance and torsion angle restraints is characterized by ${\gamma}$-turn conformation between residues $Gly^{89}-Leu^{91}$(${\varphi}_{i+1}=-79.8^{\circ}$, ${\varphi}_{i+1}=60.2^{\circ}$) as evidenced in a single crystal structure for the corresponding region of p18 or p19, but is undefined at both the N and C termini. This compact and rigid ${\gamma}$-turn region is considered to stabilize the structure of p16-derived peptide and serve as a site recognizing cyelin dependent kinase, and this well-defined ${\gamma}$-turn structure could be utilized for the design of anti-cancer drug candidates.

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