• Title/Summary/Keyword: partial least squares regression analysis

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Evaluating Spectral Preprocessing Methods for Visible and Near Infrared Reflectance Spectroscopy to Predict Soil Carbon and Nitrogen in Mountainous Areas (산지토양의 탄소와 질소 예측을 위한 가시 근적외선 분광반사특성 분석의 전처리 방법 비교)

  • Jeong, Gwanyong
    • Journal of the Korean Geographical Society
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    • v.51 no.4
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    • pp.509-523
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    • 2016
  • The soil prediction can provide quantitative soil information for sustainable mountainous ecosystem management. Visible near infrared spectroscopy, one of soil prediction methods, has been applied to predict several soil properties with effective costs, rapid and nondesctructive analysis, and satisfactory accuracy. Spectral preprocessing is a essential procedure to correct noisy spectra for visible near infrared spectroscopy. However, there are no attempts to evaluate various spectral preprocessing methods. We tested 5 different pretreatments, namely continuum removal, Savitzky-Golay filter, discrete wavelet transform, 1st derivative, and 2nd derivative to predict soil carbon(C) and nitrogen(N). Partial least squares regression was used for the prediction method. The total of 153 soil samples was split into 122 samples for calibration and 31 samples for validation. In the all range, absorption was increased with increasing C contents. Specifically, the visible region (650nm and 700nm) showed high values of the correlation coefficient with soil C and N contents. For spectral preprocessing methods, continuum removal had the highest prediction accuracy(Root Mean Square Error) for C(9.53mg/g) and N(0.79mg/g). Therefore, continuum removal was selected as the best preprocessing method. Additionally, there were no distinct differences between Savitzky-Golay filter and discrete wavelet transform for visual assessment and the methods showed similar validation results. According to the results, we also recommended Savitzky-Golay filter that is a simple pre-treatment with continuum removal.

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Comparative molecular field analyses (CoMFA) on the antifungal activity against phytophthora blight fungus of 3-phenylisoxazole and 3-phenyl-2,5-dihydroisoxazol-5-one derivatives (고추 역병균에 대한 3-phenylisoxazole과 3-phenyl-2,5-dihydroisoxazol-5-one 유도체들의 살균 활성에 관한 비교 분자장 분석 (CoMFA))

  • Sung, Nack-Do;Lee, Hee-Chul
    • The Korean Journal of Pesticide Science
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    • v.6 no.2
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    • pp.72-79
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    • 2002
  • 3D-QSAR between fungicidal activitives ($pI_{50}$) against metalaxyl-sensitive (SPC: 95CC7105) or metalaxyl-resisitant (RPC: 95CC7303) isolate of phytophthora blight fungus (Phytophthora capsici), and a set of 3-phenylisoxazole (A) and 3-phenyl-2,5-dihydroisoxazole (B) derivatives as substrates were conducted using comparative molecular field analyses (CoMFA). The antifungal activities of (A) were generally higher than those of (B). And it is assumed that the most stable conformation of the active substrate was approximately planar from conformational search. The CoMFA models proved a good predictive ability and suggested that the electronic field of substrates were higher than hydropohobic field and steric field requirements for recognition forces of the receptor site. And the factors were strongly correlated (cross-validated $q^2>0.570$ & conventional $r^2>0.968$) with the fungicidal activitives. According to the CoMFA analyses, the selectivity factors for RPC suggested that the sterically bulky groups (C14 & C15) and electron withdrawing groups (C15 & C16) have to be introduced to the ortho, meta and para-position on the benzoyl moiety of substrates.

Comparative molecular similarity indices analyses (CoMSIA) and hologram quantitative structure activity relationship (HQSAR) on the fungicial activity of 2-N-benzyl-5-phenoxy-3-isothiazolone derivatives against phytophthora blight fungus (고추역병균에 대한 2-N-benzyl-5-Phenoxy-3-isothiazolone 유도체의 살균활성에 관한 비교분자 유사성 지수분석(CoMSIA)과 홀로그램 구조-활성 관계(HQSAR))

  • Sung, Nack-Do;Kim, Ki-Hyun
    • The Korean Journal of Pesticide Science
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    • v.6 no.3
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    • pp.209-217
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    • 2002
  • Two different QSAR methods, the comparative molecular similarity indices analyses (CoMSIA) and hologram quantitative structure activity relationship (HQSAR) are studied for the fungicidal activities ($pI_{50}$) of 2-N-benzyl-5-phenoxy-3-isothiazolone derivatives against sensitive (SPC: 95CC7105) and resisitive (RPC: 95CC7303) phytophthora blight fungus (Phytaphthora capsici). According to the findings from these QSAR investigation, the cross-validation value, $q^2$ and Pearson correlation coefficient, $r^2$ in the two methods were CoMSIA: RPC; $q^2=0.675,\;r^2=0.942$, SPC; $q^2=0.350,\;r^2=0.876$ and HQSAR: RPC; $q^2=0.519,\;r^2=0.869$, SPC; $q^2=0.483,\;r^2=0.990$, respectively. Therefore, the two models of comparative statistical significance were obtained. From the CoMSIA contour maps, the important factors for selective fungicidal activity against RPC are to be expected that the lower hydrophobic and not bulkiness substituent as hydrogen bonding acceptor have to introduce to meta and para-position (C1-C6) on the phenoxy moiety. And the results of prediction suggest that HQSAR method showed higher fungicidal activity than CoMSIA method.

Antioxidant Activity of Korean Traditional Soy Sauce Fermented in Korean Earthenware, Onggi, from Different Regions (지역별 옹기에서 발효된 한국 전통간장의 항산화 활성)

  • Park, Sunyoung;Lee, Sangki;Park, Suin;Kim, Inyong;Jeong, Yoonhwa;Yu, Sungryul;Shin, Sam Cheol;Kim, Misook
    • Journal of the Korean Society of Food Science and Nutrition
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    • v.44 no.6
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    • pp.847-853
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    • 2015
  • The purpose of this study was to compare color, protease, and antioxidant activities of Korean traditional soy sauce fermented for 120 days in Onggis obtained from five regions-Gangjin, Jeju, Ulsan, Yeoju, and Yesan in Korea. The brown color of soy sauce was increased during the fermentation period and was the highest in soy sauce fermented in Yesan. The values of total phenol contents, protease activity, and ferric reducing antioxidant power (FRAP) and 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical scavenging activity activities were also increased during the fermentation period of soy sauce. Soy sauce fermented in Gangjin Onggi showed the highest protease activity, total phenol contents, DPPH radical scavenging activity, and FRAP ability. The partial least squares regression analysis indicated that the regional Onggis affect the quality of soy sauce with in terms of color, protease activity, and antioxidant activity.

Predicting Calcium and Phosphorus Concentrations in Imported Hay by near Infrared Reflectance Spectroscopy (근적외선분광법을 이용한 수입건초의 Ca과 P 함량 예측)

  • Lee, Bae Hun;Kim, Ji Hye;Oh, Mirae;Lee, Ki Won;Park, Hyung Soo
    • Journal of The Korean Society of Grassland and Forage Science
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    • v.41 no.1
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    • pp.29-34
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    • 2021
  • Near infrared reflectance spectroscopy (NIRS) is routinely used for the determination of nutrient components of forages. However, little is known about the impact of sample preparation and wavelength on the accuracy of the calibration to predict minerals. This study was conducted to assess the effect of sample preparation and wavelength of near infrared spectrum for the improvement of calibration and prediction accuracy of Calcium (Ca) and Phosphorus (P) in imported hay using NIRS. The samples were scanned in reflectance in a monochromator instrument (680-2,500 nm). Calibration models (n = 126) were developed using partial least squares regression (PLS) based on cross-validation. The optimum calibrations were selected based on the highest coefficients of determination in cross validation (R2) and the lowest standard error of cross-validation (SECV). The highest R2 and the lowest SECV were obtained using oven-dry grinded sample preparation and 1,100-2,500 nm wavelength. The calibration (R2) and SECV were 0.99 (SECV: 468.6) for Ca and 0.91 (SECV: 224.7) for P in mg/kg DM on a dry weight, respectively. Results of this experiment showed the possibility of NIRS method to predict mineral (Ca and P) concentration of imported hay in Korea for routine analysis method to evaluate the feed value.