• 제목/요약/키워드: Chemometric

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레이저 분광 기법을 활용한 탄소성 에어로졸 원소 검출 연구 (Application of laser induced breakdown spectroscopy to detect elements of carbonaceous aerosols)

  • 김기백;이해범;맹현옥;조강남;김준우;박기홍
    • 한국입자에어로졸학회지
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    • 제20권2호
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    • pp.35-45
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    • 2024
  • This study demonstrated the applicability of laser-induced breakdown spectroscopy (LIBS) to determine elements (C, H, and O) and their ratios of aerosols, enabling to discriminate various types of carbonaceous aerosols. The elements of carbonaceous aerosols which were collected on Ag membrane filter under Argon environment were successfully detected by using the LIBS. The LIBS responses (emission lines of C, H, and O in the LIBS spectra) to increasing carbonaceous aerosols were evaluated. The sensitivity of emission lines varied with different elements. Limit of detection (LOD) values for C, H, and O elements for aerosols collected on the filter were found to be 3.17 ㎍, 0.15 ㎍, and 2.25 ㎍, respectively. The spectral data (elemental ratios) obtained using LIBS were in reasonable agreements with the nominal atomic ratios (H/C and O/C) of various carbonaceous aerosols. Further, LIBS spectra were investigated by using principal component analysis (PCA) method to identify types of various carbonaceous aerosols. Our results suggested the possibility of the LIBS technique to detect and/or to discriminate various carbonaceous aerosols and to determine their elemental ratios (H/C and O/C).

Effects of variety, region and season on near infrared reflectance spectroscopic analysis of quality parameters in red wine grapes

  • Esler, Michael B.;Gishen, Mark;Francis, I.Leigh;Dambergs, Robert G.;Kambouris, Ambrosias;Cynkar, Wies U.;Boehm, David R.
    • 한국근적외분광분석학회:학술대회논문집
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    • 한국근적외분광분석학회 2001년도 NIR-2001
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    • pp.1523-1523
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    • 2001
  • The wine industry requires practical methods for objectively measuring the composition of both red wine grapes on the vine to determine optimal harvest time; and of freshly harvested grapes for efficient allocation to vinery process streams for particular red wine products, and to determine payment of contract grapegrowers. To be practical for industry application these methods must be rapid, inexpensive and accurate. In most cases this restricts the analyses available to measurement of TSS (total soluble solids, predominantly sugars) by refractometry and pH by electropotentiometry. These two parameters, however, do not provide a comprehensive compositional characterization for the purpose of winemaking. The concentration of anthocyanin pigment in red wine grapes is an accepted indicator of potential wine quality and price. However, routine analysis for total anthocyanins is not considered as a practical option by the wider wine industry because of the high cost and slow turnaround time of this multi-step wet chemical laboratory analysis. Recent work by this ${group}^{l,2}$ has established the capability of near infrared (NIR) spectroscopy to provide rapid, accurate and simultaneous measurement of total anthocyanins, TSS and pH in red wine grapes. The analyses may be carried out equally well using either research grade scanning spectrometers or much simpler reduced spectral range portable diode-array based instrumentation. We have recently expanded on this work by collecting thousands of red wine grape samples in Australia. The sample set spans two vintages (1999 and 2000), five distinct geographical winegrowing regions and three main red wine grape varieties used in Australia (Cabernet Sauvignon, Shiraz and Merlot). Homogenized grape samples were scanned in diffuse reflectance mode on a FOSE NIR Systems6500 spectrometer and subject to laboratory analysis by the traditional methods for total anthocyanins, TSS and pH. We report here an analysis of the correlations between the NIR spectra and the laboratory data using standard chemometric algorithms within The Unscrambler software package. In particular, various subsets of the total data set are considered in turn to elucidate the effects of vintage, geographical area and grape variety on the measurement of grape composition by NIR spectroscopy. The relative ability of discrete calibrations to predict within and across these differences is considered. The results are then used to propose an optimal calibration strategy for red wine grape analysis.

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Chemometric Approach to Fatty Acid Profiles in Soybean Cultivars by Principal Component Analysis (PCA)

  • Shin, Eui-Cheol;Hwang, Chung-Eun;Lee, Byong-Won;Kim, Hyun-Tae;Ko, Jong-Min;Baek, In-Youl;Lee, Yang-Bong;Choi, Jin-Sang;Cho, Eun-Ju;Seo, Weon-Taek;Cho, Kye-Man
    • Preventive Nutrition and Food Science
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    • 제17권3호
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    • pp.184-191
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    • 2012
  • The purpose of this study was to investigate the fatty acid profiles in 18 soybean cultivars grown in Korea. A total of eleven fatty acids were identified in the sample set, which was comprised of myristic (C14:0), palmitic (C16:0), palmitoleic (C16:1, ${\omega}7$), stearic (C18:0), oleic (C18:1, ${\omega}9$), linoleic (C18:2, ${\omega}6$), linolenic (C18:3, ${\omega}3$), arachidic (C20:0), gondoic (C20:1, ${\omega}9$), behenic (C22:0), and lignoceric (C24:0) acids by gas-liquid chromatography with flame ionization detector (GC-FID). Based on their color, yellow-, black-, brown-, and green-colored cultivars were denoted. Correlation coefficients (r) between the nine major fatty acids identified (two trace fatty acids, myristic and palmitoleic, were not included in the study) were generated and revealed an inverse association between oleic and linoleic acids (r=-0.94, p<0.05), while stearic acid was positively correlated to arachidic acid (r=0.72, p<0.05). Principal component analysis (PCA) of the fatty acid data yielded four significant principal components (PCs; i.e., eigenvalues>1), which together account for 81.49% of the total variance in the data set; with PC1 contributing 28.16% of the total. Eigen analysis of the correlation matrix loadings of the four significant PCs revealed that PC1 was mainly contributed to by oleic, linoleic, and gondoic acids, PC2 by stearic, linolenic and arachidic acids, PC3 by behenic and lignoceric acids, and PC4 by palmitic acid. The score plots generated between PC1-PC2 and PC3-PC4 segregated soybean cultivars based on fatty acid composition.

Detection of Clavibacter michiganensis subsp. michiganensis Assisted by Micro-Raman Spectroscopy under Laboratory Conditions

  • Perez, Moises Roberto Vallejo;Contreras, Hugo Ricardo Navarro;Herrera, Jesus A. Sosa;Avila, Jose Pablo Lara;Tobias, Hugo Magdaleno Ramirez;Martinez, Fernando Diaz-Barriga;Ramirez, Rogelio Flores;Vazquez, Angel Gabriel Rodriguez
    • The Plant Pathology Journal
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    • 제34권5호
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    • pp.381-392
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    • 2018
  • Clavibacter michiganensis subsp. michiganesis (Cmm) is a quarantine-worthy pest in $M{\acute{e}}xico$. The implementation and validation of new technologies is necessary to reduce the time for bacterial detection in laboratory conditions and Raman spectroscopy is an ambitious technology that has all of the features needed to characterize and identify bacteria. Under controlled conditions a contagion process was induced with Cmm, the disease epidemiology was monitored. Micro-Raman spectroscopy ($532nm\;{\lambda}$ laser) technique was evaluated its performance at assisting on Cmm detection through its characteristic Raman spectrum fingerprint. Our experiment was conducted with tomato plants in a completely randomized block experimental design (13 plants ${\times}$ 4 rows). The Cmm infection was confirmed by 16S rDNA and plants showed symptoms from 48 to 72 h after inoculation, the evolution of the incidence and severity on plant population varied over time and it kept an aggregated spatial pattern. The contagion process reached 79% just 24 days after the epidemic was induced. Micro-Raman spectroscopy proved its speed, efficiency and usefulness as a non-destructive method for the preliminary detection of Cmm. Carotenoid specific bands with wavelengths at 1146 and $1510cm^{-1}$ were the distinguishable markers. Chemometric analyses showed the best performance by the implementation of PCA-LDA supervised classification algorithms applied over Raman spectrum data with 100% of performance in metrics of classifiers (sensitivity, specificity, accuracy, negative and positive predictive value) that allowed us to differentiate Cmm from other endophytic bacteria (Bacillus and Pantoea). The unsupervised KMeans algorithm showed good performance (100, 96, 98, 91 y 100%, respectively).