• Bulletin of the Korean Chemical Society
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• 제31권4호
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• pp.825-828
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• 2010

To classify Glycyrrhiza species, samples of different species were analyzed by $^1H$ NMR-based metabolomics technique. Partial least squares discriminant analysis (PLS-DA) was used as the multivariate statistical analysis of the 1H NMR data sets. There was a clear separation between various Glycyrrhiza species in the PLS-DA derived score plots. The PLS-DA model was validated, and the key metabolites contributing to the separation in the score plots of various Glycyrrhiza species were lactic acid, alanine, arginine, proline, malic acid, asparagine, choline, glycine, glucose, sucrose, 4-hydroxy-phenylacetic acid, and formic acid. The compounds present at relatively high levels were glucose, and 4-hydroxyphenylacetic acid in G. glabra; lactic acid, alanine, and proline in G. inflata; and arginine, malic acid, and sucrose in G. uralensis. This is the first study to perform the global metabolomic profiling and differentiation of Glycyrrhiza species using $^1H$ NMR and multivariate statistical analysis.

• 분석과학
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• 제32권1호
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• pp.7-16
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• 2019

본 연구에서는 닥나무 인피섬유와 이를 이용하여 제조한 한지의 FT-NIR및 FT-MIR 스펙트럼 데이터를 각각PLS-DA에 적용하여 닥나무 인피섬유 및 한지의 원산지 판별 모델을 개발하고자 하였다. 본 연구를 위하여 서로 다른 원산지의 국내산 닥나무 인피섬유 10점을 채취하여 한지로 제조하였다. 상기시료의 FT-NIR 및 FT-IR 스펙트럼 데이터는 데이터 전처리 과정을 거쳐 PLS-DA를 수행하였다. 모델링 결과, 닥나무 인피섬유와 한지의 NIR 스펙트럼 데이터가 판별모델의 교차 검증결과 및 성능평가(정확도, 민감도, 특이도)에서 모두 100 %로 MIR 스펙트럼 데이터보다 우수한 판별 성능을 나타냈다. 또한 지역별로 4 개의 그룹을 형성하는 것을 확인 할 수 있었으며, 닥나무 인피섬유와 한지의 원산지 판별 모델 간 score 형태가 유사하게 나타내는 것을 확인하였다.

• 한국약용작물학회지
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• 제22권1호
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• pp.17-22
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• 2014

Ginsenosides of roots in Panax ginseng were analyzed by metabolic-targeting HPLC using the partial least squares discriminant analysis (PLS-DA) and compared depending on sowing methods between direct seeding and transplanting method. Score plots derived from PLS-DA could identify the sowing method between the direct seeding and transplanting method in P. ginseng roots. The ginsenoside compounds were assigned as Rg1, Re, Rf, Rg2, Rb1, Rc, Rb2, Rb3, and Rd. Contents of Re, Rf, Rg2, Rb1, Rc, Rb3, and Rd of main roots produced from the transplanting method were relatively higher than those of samples produced from direct seeding method. Also, contents of Rg1, Re, Rf, Rg2, Rb1, Rc, Rb2, Rb3, and Rd of lateral roots from the transplanted samples were relatively higher than those of samples produced from direct seeding method. Therefore, HPLC with PLS-DA analysis can be a straightforward tool for identification of ginsenosides in main or lateral roots of P. ginseng obtained from two different seeding methods between direct and transplanting methods.

• 한국식품과학회지
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• 제51권5호
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• pp.411-419
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• 2019

국내산 및 중국산 들깨 종자에 들어있는 지방산과 이차대사물질들의 프로파일들을 대사체 분석 기술을 이용하여 종합적으로 비교한 결과 PLS-DA score plot 상에서 국내산 들샘, 다미, 소담들깨 종자들과 중국산 들깨 종자들과 서로 분리되는 것을 확인하였다. 들깨 종자들 사이의 차이에 관여하는 물질들을 분석한 결과 지방산, phytosterols, 페놀화합물을 포함하는 23종의 물질들이 관여하는 것으로 확인하였다. 이들의 함량과 재배환경의 상관관계를 분석한 결과, 강수량, 온도, 위도, 고도가 들깨 종자 대사물질의 변화에 영향을 준 것으로 확인하였다. 동일 품종을 사용한 다양한 재배환경의 변화가 들깨 종자의 품질뿐만 아니라 들깨의 생육에 미치는 연구가 더 필요함에도 불구하고 본 연구결과는 재배환경이 다른 지역에서 생산된 들깨 종자를 구별할 수 있는 기초자료로 활용될 수 있을 것으로 사료된다.

• Journal of Applied Biological Chemistry
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• 제65권4호
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• pp.439-446
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• 2022

콩은 양질의 단백질과 지방산이 풍부하며, 세계적으로 가장 많이 사용되는 형질전환작물(GM) 중 하나이다. 국내에서 GM콩은 주로 광안을 모본으로 하여 개발되고 있는 상황이다. 본 연구에서는 비표적 LC-MS 기반 대사체 분석기술을 이용하여 2020년도에 군위와 전주에서 재배한 광안과 세 일반콩의 대사체 프로파일을 비교분석 하였다. Partial least square-discriminant analysis (PLS-DA) 분석을 통하여 대사체 프로파일들은 품종별로 잘 분리되었으며, 페닐알라닌과 이소플라본, 지방산을 포함하여 18종 물질이 관여하는 것으로 확인하였다. PLS-DA 스코어 플롯에서 콩 4품종은 지역별로 클러스터를 형성하였으며, 이는 재배환경이 대사물질의 변화에 영향을 준 것으로 판단된다. 광안은 다른 품종들에 비하여 이소플라본 함량이 가장 낮았으며, 리놀렌산 함량은 가장 높았다. 광안을 이용하여 개발된 생명공학콩의 실질적동등성 평가의 경우 광안의 대사체 프로파일 특성을 고려한 비교품종 선정 등에 관하여 고찰하였다.

• 한국축산식품학회지
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• 제40권6호
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• pp.924-937
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• 2020

The purpose of this study was to investigate the meat metabolite profiles related to differences in beef quality attributes (i.e., high-marbled and low-marbled groups) using nuclear magnetic resonance (NMR) spectroscopy. The beef of different marbling scores showed significant differences in water content and fat content. High-marbled meat had mainly higher taste compounds than low-marbled meat. Metabolite analysis showed differences between two marbling groups based on partial least square discriminant analysis (PLS-DA). Metabolites identified by PLS-DA, such as N,N-dimethylglycine, creatine, lactate, carnosine, carnitine, sn-glycero-3-phosphocholine, betaine, glycine, glucose, alanine, tryptophan, methionine, taurine, tyrosine, could be directly linked to marbling groups. Metabolites from variable importance in projection plots were identified and estimated high sensitivity as candidate markers for beef quality attributes. These potential markers were involved in beef taste-related pathways including carbohydrate and amino acid metabolism. Among these metabolites, carnosine, creatine, glucose, and lactate had significantly higher in high-marbled meat compared to low-marbled meat (p<0.05). Therefore, these results will provide an important understanding of the roles of taste-related metabolites in beef quality attributes. Our findings suggest that metabolomics analysis of taste compounds and meat quality may be a powerful method for the discovery of novel biomarkers underlying the quality of beef products.

• Journal of Ginseng Research
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• 제37권2호
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• pp.248-253
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• 2013

Leaves from Panax ginseng Meyer (Korean origin and Chinese origin of Korean ginseng) and P. quinquefolius (American ginseng) were harvested in Haenam province, Korea, and were analyzed to investigate patterns in major metabolites using HPLC-based metabolic profiling. Partial least squares discriminant analysis (PLS-DA) was used to analyze the the HPLC chromatogram data. There was a clear separation between Panax species and/or origins from different countries in the PLS-DA score plots. The ginsenoside compounds of Rg1, Re, Rg2, Rb2, Rb3, and Rd in Korean leaves were higher than in Chinese and American ginseng leaves, and the Rb1 level in P. quinquefolius leaves was higher than in P. ginseng (Korean origin or Chinese origin). HPLC chromatogram data coupled with multivariate statistical analysis can be used to profile the metabolite content and undertake quality control of Panax products.

• Horticulture, Environment, and Biotechnology : HEB
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• 제59권6호
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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.

• 한국미생물학회:학술대회논문집
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• 한국미생물학회 2009년도 International Meeting of the Microbiological Society of Korea
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• pp.78-78
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• 2009

$^1H$ NMR spectroscopy coupled with multivariate statistical analysis was used for the first time to investigate metabolic changes in musts during alcoholic fermentation and wines during ageing. Three Saccharomyces cerevisiae yeast strains (RC-212, KIV-1116 and KUBY-501) were also evaluated for their impacts on the metabolic changes in must and wine. Pattern recognition (PR) methods, including PCA, PLS-DA and OPLS-DA scores plots, showed clear differences for metabolites among musts or wines for each fermentation stage up to 6 months. Metabolites responsible for the differentiation were identified to valine, 2,3-butanediol (2,3-BD), pyruvate, succinate, proline, citrate, glycerol, malate, tartarate, glucose, N-methylnicotinic acid (NMNA), and polyphenol compounds. PCA scores plots showed continuous movements away from days 1 to 8 in all musts for all yeast strains, indicating continuous and active fermentation. During alcoholic fermentation, highest levels of 2,3-BD, succinate and glycerol were found in musts with the KIV-1116 strain, which showed the fastest fermentation or highest fermentative activity of the 3 strains, whereas the KUBY-501 strain showed the slowest fermentative activity. This study highlights the applicability of NMR-based metabolomics for monitoring wine fermentation and evaluating the fermentative characteristics of yeast strains.

• 한국환경농학회지
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• 제34권3호
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• pp.186-191
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• 2015

BACKGROUND: Carotenoids which are a major source of vitamin A are contributed to have great potential role in anti-carcinogenic effects and eyesight. Carotenoids which can not synthesize in human body are required for food supply. The objectives of this study are to investigate compositions and contents of pumpkin (Cucurbita spp.) germplasms based on their pulp color. METHODS AND RESULTS: Carotenoids were extracted with 0.2% ascorbic acid in ethanol and saponified with 80% potassium hydroxide. Insoluble compounds were extracted into hexane. A total of nine carotenoids (three xanthophylls and six carotenes) were identified from pumpkin germplasms using HPLC equipped with photodiode array detector (450 nm). Especially, lutein and ${\beta}$-carotenes were major compound in germplasms. Among isomers of ${\beta}$-carotene, all-trans-${\beta}$-carotene (16-27% of total carotenoids) was predominant compositions. The mean of total carotenoid contents was showed as brown (286.1 mg/100 g dw) > dark green (217.0) > orange (153.4) > primrose (85.8) > dark yellow (80.3). On the basis of carotenoid information, PLS-DA score plots showed different patterns by cluster in pumpkin germplasms. It was considered that these differences of phenotype were relative closely to genotype. CONCLUSION: This study indicated that dark color of pumpkin pulp was presented in high-level of biological pigments. It may contribute to develop potentially beneficial functional food ingredients.