• Title/Summary/Keyword: PLS-DA

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Discrimination of Floral Scents and Metabolites in Cut Flowers of Peony (Paeonia lactiflora Pall.) Cultivars

  • Ahn, Myung Suk;Park, Pue Hee;Kwon, Young Nam;Mekapogu, Manjulatha;Kim, Suk Weon;Jie, Eun Yee;Jeong, Jae Ah;Park, Jong Taek;Kwon, Oh Keun
    • Korean Journal of Plant Resources
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    • v.31 no.6
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    • pp.641-651
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    • 2018
  • Floral scents and metabolites from cut flowers of 14 peony cultivars (Paeonia lactiflora Pall.) were analyzed to discriminate different cultivars and to compare the Korean cultivar with the other cut peonies imported to Korea using electronic nose (E-nose) and Fourier transform infrared (FT-IR) spectroscopy combined with multivariate analysis, respectively. Principal component analysis (PCA) and discriminant function analysis (DFA) dendrogram of peony floral scents were not precisely same but there were 3 groups including same cultivars. PCA and partial least squares-discriminant analysis (PLS-DA) dendrograms of peony metabolites showed that different cut peony cultivars were clustered into two major groups including same cultivars. Fragrance pattern of Korean 'Taebaek' was classified to same group with 'Jubilee' on the PCA and DFA results and its metabolite pattern was clearly discriminated by the PCA and PLS-DA compared to the other cultivars. These results show that the 14 peony cut flowers could be discriminated corresponding to their chemical relationship and the metabolic profile of Korean 'Taebaek' has distinctive characteristics. Furthermore, we suggest that these results could be used as the preliminary data for breeding new cut peony cultivars and for improving the availability of Korean cut peony in cosmetic industry.

Untargeted metabolomics using liquid chromatography-high resolution mass spectrometry and chemometrics for analysis of non-halal meats adulteration in beef meat

  • Anjar Windarsih;Nor Kartini Abu Bakar;Abdul Rohman;Nancy Dewi Yuliana;Dachriyanus Dachriyanus
    • Animal Bioscience
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    • v.37 no.5
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    • pp.918-928
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    • 2024
  • Objective: The adulteration of raw beef (BMr) with dog meat (DMr) and pork (PMr) becomes a serious problem because it is associated with halal status, quality, and safety of meats. This research aimed to develop an effective authentication method to detect non-halal meats (dog meat and pork) in beef using metabolomics approach. Methods: Liquid chromatography-high resolution mass spectrometry (LC-HRMS) using untargeted approach combined with chemometrics was applied for analysis non-halal meats in BMr. Results: The untargeted metabolomics approach successfully identified various metabolites in BMr DMr, PMr, and their mixtures. The discrimination and classification between authentic BMr and those adulterated with DMr and PMr were successfully determined using partial least square-discriminant analysis (PLS-DA) with high accuracy. All BMr samples containing non-halal meats could be differentiated from authentic BMr. A number of discriminating metabolites with potential as biomarkers to discriminate BMr in the mixtures with DMr and PMr could be identified from the analysis of variable importance for projection value. Partial least square (PLS) and orthogonal PLS (OPLS) regression using discriminating metabolites showed high accuracy (R2 >0.990) and high precision (both RMSEC and RMSEE <5%) in predicting the concentration of DMr and PMr present in beef indicating that the discriminating metabolites were good predictors. The developed untargeted LC-HRMS metabolomics and chemometrics successfully identified non-halal meats adulteration (DMr and PMr) in beef with high sensitivity up to 0.1% (w/w). Conclusion: A combination of LC-HRMS untargeted metabolomic and chemometrics promises to be an effective analytical technique for halal authenticity testing of meats. This method could be further standardized and proposed as a method for halal authentication of meats.

Comparative Analysis of Cultivation Region of Angelica gigas Using a GC-MS-Based Metabolomics Approach (GC-MS 기반 대사체학 기술을 응용한 참당귀의 산지비교분석)

  • Jiang, Guibao;Leem, Jae Yoon
    • Korean Journal of Medicinal Crop Science
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    • v.24 no.2
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    • pp.93-100
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    • 2016
  • Background: A set of logical criteria that can accurately identify and verify the cultivation region of raw materials is a critical tool for the scientific management of traditional herbal medicine. Methods and Results: Volatile compounds were obtained from 19 and 32 samples of Angelica gigas Nakai cultivated in Korea and China, respectively, by using steam distillation extraction. The metabolites were identified using GC/MS by querying against the NIST reference library. Data binning was performed to normalize the number of variables used in statistical analysis. Multivariate statistical analyses, such as Principal Component Analysis (PCA), Partial Least Squares-Discriminant Analysis (PLS-DA), and Orthogonal Partial Least Squares-Discriminant Analysis (OPLS-DA) were performed using the SIMCA-P software. Significant variables with a Variable Importance in the Projection (VIP) score higher than 1.0 as obtained through OPLS-DA and those that resulted in p-values less than 0.05 through one-way ANOVA were selected to verify the marker compounds. Among the 19 variables extracted, styrene, ${\alpha}$-pinene, and ${\beta}$-terpinene were selected as markers to indicate the origin of A. gigas. Conclusions: The statistical model developed was suitable for determination of the geographical origin of A. gigas. The cultivation regions of six Korean and eight Chinese A. gigas. samples were predicted using the established OPLS-DA model and it was confirmed that 13 of the 14 samples were accurately classified.

Prediction of Germination of Korean Red Pine (Pinus densiflora) Seed using FT NIR Spectroscopy and Binary Classification Machine Learning Methods (FT NIR 분광법 및 이진분류 머신러닝 방법을 이용한 소나무 종자 발아 예측)

  • Yong-Yul Kim;Ja-Jung Ku;Da-Eun Gu;Sim-Hee Han;Kyu-Suk Kang
    • Journal of Korean Society of Forest Science
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    • v.112 no.2
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    • pp.145-156
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    • 2023
  • In this study, Fourier-transform near-infrared (FT-NIR) spectra of Korean red pine seeds stored at -18℃ and 4℃ for 18 years were analyzed. To develop seed-germination prediction models, the performance of seven machine learning methods, namely XGBoost, Boosted Tree, Bootstrap Forest, Neural Networks, Decision Tree, Support Vector Machine, PLS-DA, were compared. The predictive performance, assessed by accuracy, misclassification, and area under the curve (0.9722, 0.0278, and 0.9735 for XGBoost, and 0.9653, 0.0347, and 0.9647 for Boosted Tree), was better for the XGBoost and decision tree models when compared with other models. The 54 wave-number variables of the two models were of high relative importance in seed-germination prediction and were grouped into six spectral ranges (811~1,088 nm, 1,137~1,273 nm, 1,336~1,453 nm, 1,666~1,671 nm, 1,879~2,045 nm, and 2,058~2,409 nm) for aromatic amino acids, cellulose, lignin, starch, fatty acids, and moisture, respectively. Use of the NIR spectral data and two machine learning models developed in this study gave >96% accuracy for the prediction of pine-seed germination after long-term storage, indicating this approach could be useful for non-destructive viability testing of stored seed genetic resources.

A Study on Cytokine Modulating Effect of Three Origins of Phellinus Linteus (산지별 상황버섯의 사이토칸인 조절 효과에 관한 연구)

  • Kim Jin Soo;Kim Jung Hyo;Lee Hyo Jeong;Khil Jae Ho;Kim Sung Hoon;Kim Dong Hee
    • Journal of Physiology & Pathology in Korean Medicine
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    • v.17 no.4
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    • pp.898-904
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    • 2003
  • Pellinus linteus has been used for the prevention of cancer traditionally. There are three origins of Pellinus linteus, Korea, China and Cambodia. However, their immunological activities were not evlauated comparatively. Thus, this study was done to evaluate immunomodulatory effects of Phellinus linteus(PL) from Korea, china and cambodia, We confirmed PL showed two major protein bands, 50 kDa and 80 kDa by protein analysis. These PL effectively upregulated the expressions of IL-2 at 10 ug/ml and GM-CSF, IL-4, IL-10, IL-12(p35), IL-12(p40), IL-18, IFN-r in all concentrations. However, Korea-PL upregulated the expression of IL-12 more effectively than the other PLs. It intended to increase NO with no significance. Those results indicate Phellinus linteus had cytokine modulating effect

Comparison of 12 Isoflavone Profiles of Soybean (Glycine max (L.) Merrill) Seed Sprouts from Three Different Countries

  • Park, Soo-Yun;Kim, Jae Kwang;Kim, Eun-Hye;Kim, Seung-Hyun;Prabakaran, Mayakrishnan;Chung, Ill-Min
    • KOREAN JOURNAL OF CROP SCIENCE
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    • v.63 no.4
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    • pp.360-377
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    • 2018
  • The levels of 12 isoflavones were measured in soybean (Glycine max (L.) Merrill) sprouts of 68 genetic varieties from three countries (China, Japan, and Korea). The isoflavone profile differences were analyzed using data mining methods. A principal component analysis (PCA) revealed that the CSRV021 variety was separated from the others by the first two principal components. This variety appears to be most suited for functional food production due to its high isoflavone levels. Partial least squares discriminant analysis (PLS-DA) and orthogonal projections to latent structures discriminant analysis (OPLS-DA) showed that there are meaningful isoflavone compositional differences in samples that have different countries of origin. Hierarchical clustering analysis (HCA) of these phytochemicals resulted in clusters derived from closely related biochemical pathways. These results indicate the usefulness of metabolite profiling combined with chemometrics as a tool for assessing the quality of foods and identifying metabolic links in biological systems.

Comparison of the antioxidant properties and flavonols in various parts of Korean red onions by multivariate data analysis

  • Park, Mi Jin;Ryu, Da Hye;Cho, Jwa Yeong;Ha, In Jong;Moon, Jin Seong;Kang, Young-Hwa
    • Horticulture, Environment, and Biotechnology : HEB
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    • v.59 no.6
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    • pp.919-927
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    • 2018
  • To compare the antioxidant properties and flavonols in various parts; dry skin (DS) and edible portion (EP), of 8 red onions (Allium cepa L, ROs), total content of phenolics (TPC), flavonoids (TFC), and anthocyanins (TAC) and DPPH radical scavenging properties were estimated and the content of six flavonols were quantified by HPLC-PDA analysis. The major component of DS and EP of RO was quercetin and quercetin-4'-glucoside, respectively. Score plots of the PCA and PLS-DA were segregated by flavonols content and antioxidant properties according to the EP and DS of ROs. Loading plot of the PCA showed that the quercetin and sum of flavonol content were highly correlated with antioxidant activity of ROs. Therefore, flavonol content and antioxidant activity can be used as markers for distinct parts of ROs.

Discrimination of Alismatis Rhizoma According to Geographical Origins using Near Infrared Spectroscopy (근적외선분광법을 이용한 택사의 산지 판별법 연구)

  • Lee, Dong Young;Kim, Seung Hyun;Kim, Hyo Jin;Sung, Sang Hyun
    • Korean Journal of Pharmacognosy
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    • v.44 no.4
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    • pp.344-349
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    • 2013
  • Near infrared spectroscopy (NIRS) combined with multivariate analysis was used to discriminate the geographical origin of Alisma orientale from Korea (n=94) and China (n=72). Two-thirds of samples were selected randomly for the training set, and one-third of samples for the test set. Second derivative was used for the pretreatment of NIR spectra. Partial least square discriminant analysis (PLS-DA) models correctly discriminated 100% of the Korean and Chinese A. orientale samples. These results demonstrate the potential use of NIR spectroscopy combined with multivariate analysis as a rapid and accurate method to discriminate A. orientale according to their geographical origin.

Evaluation of Residues of Fungicide Azoxystrobin in Radish based on Plant Back Interval Experiment (식물후방식재기간(PBI) 시험에 기반한 살균제 Azoxystrobin의 알타리무 중 잔류량 평가)

  • Yoon, Ji Hyun;Lim, Da Jung;Kim, Seon Wook;Kim, In Seon
    • Korean Journal of Environmental Agriculture
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    • v.41 no.1
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    • pp.1-8
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    • 2022
  • BACKGROUND: The pesticide residue in rotational crop is one of the main concerns to agricultural products because it has the potentiality of violating positive list system (PLS). Thus, the crops used for the rotational cultivation should be considered the pesticide residue patterns to meet the PLS guideline. In this study, we evaluated the residue patterns of fungicide azoxystrobin in radish based on plant back interval (PBI) experiment. METHODS AND RESULTS: Azoxystrobin was treated onto greenhouse soil at 217 g a.i./10a in two different regions. Radishes were sown onto the soil 30 and 60 days after azoxystrobin treatment. The soil and plant samples were subjected to a modified QuEChERS method and LC/MS/MS analyses to determine the residues of azoxystrobin. The methods were validated to meet the guidelines of the pesticide residue analysis recommended by the Rural Development Administration, Republic of Korea. Azoxystrobin was dissipated significantly in soil during the experimental period and found as a level less than 0.01 mg/kg in radish 30 and 60 days after treatment. Azoxystrobin residues in radish samples were lower than the maximum residue limit (MRL) for root vegetables. CONCLUSION(S): This study suggests 30 days as a PBI for rotational cultivation of radish in greenhouse soil that had been treated with azoxystrobin at a level of 217 g a.i./10a.

Discrimination model of cultivation area of Corni Fructus using a GC-MS-Based metabolomics approach (GC-MS 기반 대사체학 기법을 이용한 산수유의 산지판별모델)

  • Leem, Jae-Yoon
    • Analytical Science and Technology
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    • v.29 no.1
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    • pp.1-9
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    • 2016
  • It is believed that traditional Korean medicines can be managed more scientifically through the development of logical criteria to verify their region of cultivation, and that this could contribute to the advancement of the traditional herbal medicine industry. This study attempted to determine such criteria for Sansuyu. The volatile compounds were obtained from 20 samples of domestic Corni fructus (Sansuyu) and 45 samples of Chinese Sansuyu by steam distillation. The metabolites were identified in the NIST Mass Spectral Library via the obtained gas chromatography/mass spectrometer (GC/MS) data of 53 training samples. Data binning at 0.2 min intervals was performed to normalize the number of variables used in the statistical analysis. Multivariate statistical analyses, such as principle component analysis (PCA), partial least squares-discriminant analysis (PLS-DA), and orthogonal partial least squares-discriminant analysis (OPLS-DA) were performed using the SIMCA-P software package. Significant variables with a variable importance in the projection (VIP) score higher than 1.0 were obtained from OPLS-DA, and variables that resulted in a p-value of less than 0.05 through one-way ANOVA were selected to verify the marker compounds. Finally, among the 11 variables extracted, 1-ethylbutyl-hydroperoxide (9.089 min), nonadecane (20.170 min), butylated hydroxytoluene (25.319 min), 5β,7βH,10α-eudesm-11-en-1α-ol (25.921 min), 7,9-bis(2-methyl-2-propanyl)-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione (34.257 min), and 2-decyldodecyl-benzene (54.717 min) were selected as markers to indicate the origin of Sansuyu. The statistical model developed was suitable for the determination of the geographical origin of Sansuyu. The cultivation areas of four Korean and eight Chinese Sansuyu samples were predicted via the established OPLS-DA model, and it was confirmed that 11 of the 12 samples were accurately classified.