The Impact of Citrus-Tea Cofermentation Process on Chemical Composition and Contents of Pu-Erh Tea: An Integrated Metabolomics Study by Ya Xu, Pu-Lin Liang, Xue-Lian Chen, Ming-Jiong Gong, Liang Zhang, Xiao-Hui Qiu, Xiao-Hui Qiu, Xiao-Hui Qiu, Jing Zhang, Zhi-Hai Huang, Zhi-Hai Huang, Wen Xu, Wen Xu, Wen Xu

“…Both the principal component analysis (PCA) of untargeted metabolomics and orthogonal partial least squares discriminant analysis (OPLS-DA) models of targeted components revealed the significant chemical profile disparity between the raw pu-erh tea and Ganpu tea. …”
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Tumor Tissue-Specific Biomarkers of Colorectal Cancer by Anatomic Location and Stage by Yuping Cai, Nicholas J. W. Rattray, Qian Zhang, Varvara Mironova, Alvaro Santos-Neto, Engjel Muca, Ana K. Rosen Vollmar, Kuo-Shun Hsu, Zahra Rattray, Justin R. Cross, Yawei Zhang, Philip B. Paty, Sajid A. Khan, Caroline H. Johnson

“…We identified 28 highly discriminatory tumor tissue metabolite biomarkers of CRC by orthogonal partial least-squares discriminant analysis (OPLS-DA) and univariate analyses (VIP > 1.5, <i>p</i> < 0.05). …”
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Essential oil from Sabina chinensis leaves: A promising green control agent against Fusarium sp. by Jianyun Zhang, Jianyun Zhang, Jianyun Zhang, Ziyi Zhao, Wenyu Liang, Jingyi Bi, Yuguang Zheng, Yuguang Zheng, Yuguang Zheng, Xian Gu, Xian Gu, Xian Gu, Huiyong Fang, Huiyong Fang, Huiyong Fang

“…The orthogonal partial least-squares discriminant analysis (OPLS-DA) method revealed 11 metabolites with chemical marker components, and 5 of its potential antifungal activities, terpinen-4-ol, α-terpineol, α-elemol, γ-eudesmol, and bornyl acetate, were strongly correlated with the mycelial inhibition rate. …”
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Phenethylamine Is a Potential Density Stress Pheromone in Turbot (<i>Scophthalmus maximus</i>) by Jiyuan Li, Yanfeng Wang, Teng Guo, Shihong Xu, Guang Gao, Feng Liu, Xiaoyang Guo, Yanduo Wu, Haixia Zhao, Jun Li

“…LD. The VIP diagram of OPLS-DA alignment showed that phenethylamine was the most important metabolite shared by MD vs. …”
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GC-MS- and NMR-Based Metabolomics and Molecular Docking Reveal the Potential Alpha-Glucosidase Inhibitors from <em>Psychotria malayana</em> Jack Leaves by Tanzina Sharmin Nipun, Alfi Khatib, Zalikha Ibrahim, Qamar Uddin Ahmed, Irna Elina Redzwan, Riesta Primaharinastiti, Mohd Zuwairi Saiman, Raudah Fairuza, Tri Dewanti Widyaningsih, Mohamed F. AlAjmi, Shaden A. M. Khalifa, Hesham R. El-Seedi

“…Multivariate data analysis through a partial least square (PLS) and orthogonal partial square (OPLS) models were developed in order to correlate the metabolite profile and the bioactivity leading to the annotation of the putative bioactive compounds in the plant extracts. …”
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The accumulation of plasma acylcarnitines are associated with poor immune recovery in HIV-infected individuals by Shi Qian, Xi Chen, Tong Wu, Yu Sun, Xiaolin Li, Yajing Fu, Zining Zhang, Junjie Xu, Xiaoxu Han, Haibo Ding, Yongjun Jiang

“…Orthogonal projection on latent structures discriminant analysis (OPLS-DA), ANOVA, correlation, receiver operating characteristic (ROC), and survival analyses were used for selection of discriminant metabolites. …”
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Evaluation of Fine Root Morphology and Rhizosphere Environmental Characteristics of the Dioecious <i>Idesia polycarpa</i> Maxim by Zhi Li, Yi Yang, Jian Feng, Sohel Rana, Shasha Wang, Huimin Wang, Tao Zhang, Yanmei Wang, Gaiping Guo, Qifei Cai, Xiaodong Geng, Qiupeng Yuan, Chao Miao, Li Dai, Zhen Liu

“…The relative abundance of Bacillus, Arthrobacter, Volutella, and Neocosmospora in rhizosphere soil at different stages differed between male and female plants. Combined with the OPLS-DA model and database retrieval, 29 significantly different metabolites, most of which were carbohydrates, were detected in the rhizosphere soil of male and female plants. …”
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Characterization and Comparison of the Divergent Metabolic Consequences of High-Sugar and High-Fat Diets in Male Wistar Rats by Liske Kotzé-Hörstmann, Liske Kotzé-Hörstmann, Annibale Cois, Annibale Cois, Rabia Johnson, Rabia Johnson, Lawrence Mabasa, Lawrence Mabasa, Samukelisiwe Shabalala, Samukelisiwe Shabalala, Paul J. Van Jaarsveld, Paul J. Van Jaarsveld, Hanél Sadie-Van Gijsen

“…Projection-based multivariate analyses (principal component analysis (PCA) and orthogonal partial least squares-discriminant analysis (OPLS-DA)) were used to explore the associations between measures of body composition and metabolism. …”
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Chemical profiles, sensory attributes and effect of marinating time on the formation of heterocyclic amines of four types of soy sauce in roasted chicken by Alam Shah, Nur Syifaa

“…The sensory attribute was studied using the Quantitative Descriptive Analysis (QDA) and the correlation with chemical profiles was analyzed by orthogonal partial least square discriminant analysis (OPLS-DA). In HCAs analyses, chicken breast samples were marinated with sweet, salty, light and dark soy sauce at 0, 3, 6 and 12 hours. …”
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Frankincense and myrrh and their bioactive compounds ameliorate the multiple myeloma through regulation of metabolome profiling and JAK/STAT signaling pathway based on U266 cells by Rumeng Gao, Xiaodong Miao, Chengjing Sun, Shulan Su, Yue Zhu, Dawei Qian, Zhen Ouyang, Jinao Duan

“…Acquired data were processed by partial least-squares discriminant analysis (PLS-DA) and orthogonal projection to latent structures squares-discriminant analysis (OPLS-DA) to identify potential biomarkers. Results RXC, MYC significantly inhibited the proliferation of U266 cells at dose of 25–400 μg/mL, YDC and YDS at the dose of 12.5–400 μg/mL. 3-O-acetyl-α-boswellic acid, 3-acetyl-11 keto-boswellic acid and 11-keto-boswellic acid had the most significant anti- multiple myeloma activities in the 10 compounds investigated, therefore these 3 compounds were selected as representatives for Elisa assay and western blotting experiments. …”
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Metabolic analysis of the regulatory mechanism of sugars on secondary flowering in Magnolia by Lingjuan Xuan, Qianqian Wang, Zhigao Liu, Bin Xu, Shaoyu Cheng, Yingjia Zhang, Danying Lu, Bin Dong, Dongmei Zhang, Lang Zhang, Jingjing Ma, Yamei Shen

“…Gas chromatography-mass spectrometry (GC-MS) was then performed to explore the chemical metabolites through the twice flower bud differentiation process in ‘Hongyuanbao’, and the metabolites were screened and identified by orthogonal projection to latent structures discriminant analysis (OPLS-DA). Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis (KEGG) was used to reveal the relationship between the sugar metabolites and twice-flowering characteristic. …”
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Exosome-Enriched Plasma Analysis as a Tool for the Early Detection of Hypertensive Gestations by Rodrigo Barbano Weingrill, Rodrigo Barbano Weingrill, Sandra Luft Paladino, Matheus Leite Ramos Souza, Matheus Leite Ramos Souza, Eduardo Manoel Pereira, Aldilane Lays Xavier Marques, Elaine Cristina Oliveira Silva, Eduardo Jorge da Silva Fonseca, Jeferson Santana Ursulino, Thiago Mendonça Aquino, Estela Bevilacqua, Johann Urschitz, Jean Carl Silva, Jean Carl Silva, Alexandre Urban Borbely

“…Principal component analysis (PCA) and orthogonal partial least squares discriminant analysis (OPLS-DA) were used to analyze the Raman data, from the spectral region of 600–1,800 cm–1, to determine its potential to discriminate between groups. …”
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Measurement report: Radiative efficiencies of (CF₃)₂CFCN, CF₃OCFCF₂, and CF₃OCF₂CF₃ by B. A. Trisna, S. Park, I. Park, J. Lee, J. S. Lim

“…The OPL of the multipass cell mounted on the HR-FTIR spectrometer was spectroscopically calibrated. …”
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Comparative analysis of microbial communities and volatile flavor components in the brewing of Hongqu rice wines fermented with different starters by Guimei Chen, Yujie Yuan, Suwen Tang, Ziyi Yang, Qi Wu, Zihua Liang, Shiyun Chen, Wenlong Li, Xucong Lv, Li Ni

“…The present study aimed to investigate the impact of Hongqu on the volatile compositions and the microbial communities in the traditional production of Gutian Hongqu rice wine (GT) and Wuyi Hongqu rice wine (WY). Through the OPLS-DA analysis, 3-methylbutan-1-ol, isobutanol, ethyl lactate, ethyl acetate, octanoic acid, diethyl succinate, phenylethyl alcohol, hexanoic acid and n-decanoic acid were identified as the characteristic volatile flavor components between GT and WY. …”
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A Metabolomics Study of Feces Revealed That a Disturbance of Selenium-Centered Metabolic Bioprocess Was Involved in Kashin–Beck Disease, an Osteoarthropathy Endemic to China by Yan Wen, Bingyi Wang, Panxing Shi, Xiaoge Chu, Sirong Shi, Yao Yao, Lu Zhang, Feng Zhang

“…Untargeted metabolomics analysis was performed on the platform of UHPLC-MS. PLS-DA and OPLS-DA were conducted to compare the groups and identify the differential metabolites (DMs). …”
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Novel Benzimidazole Derived Imine Ligand and Its Co(III) and Cu(II) Complexes as Anticancer Agents: Chemical Synthesis, DFT Studies, In Vitro and In Vivo Biological Investigations by Prakasha G, H. D. Revanasiddappa, Jayalakshmi B, Prabhakar B. T, Chandan Shivamallu, Prashant M. Viswanath, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Natalia Manturova, Ali A. Shati, Mohammad Y. Alfaifi, Serag Eldin I. Elbehairi, Sanja J. Armaković, Stevan Armaković, Shiva Prasad Kollur

“…Quantum-mechanical calculations in this study were based on the density functional theory (DFT), while molecular dynamics (MD) simulations were based on the OPLS4 force field. The DFT calculations were used to obtain the reactive and spectroscopic properties of the ligand and its complexes, while molecular dynamics (MD) simulations were used to address the ligand’s reactivity with water. …”
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Combining metabolome and clinical indicators with machine learning provides some promising diagnostic markers to precisely detect smear-positive/negative pulmonary tuberculosis by Xin Hu, Jie Wang, Yingjiao Ju, Xiuli Zhang, Wushou’er Qimanguli, Cuidan Li, Liya Yue, Bahetibieke Tuohetaerbaike, Ying Li, Hao Wen, Wenbao Zhang, Changbin Chen, Yefeng Yang, Jing Wang, Fei Chen

“…The orthogonal partial least squares-discriminant analysis (OPLS-DA) was then conducted to screen differential metabolites among the three groups. …”
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Metabolomics Tools Assisting Classic Screening Methods in Discovering New Antibiotics from Mangrove Actinomycetia in Leizhou Peninsula by Qin-Pei Lu, Yong-Mei Huang, Shao-Wei Liu, Gang Wu, Qin Yang, Li-Fang Liu, Hai-Tao Zhang, Yi Qi, Ting Wang, Zhong-Ke Jiang, Jun-Jie Li, Hao Cai, Xiu-Jun Liu, Hui Luo, Cheng-Hang Sun

“…Further analysis using the OPLS-DA model identified five compounds from two outliers contributing to the bioactivity against drug-sensitive <i>A. baumannii</i>. …”
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Interpretation of <i>Euphorbia Kansui</i> Stir-Fried with Vinegar Treating Malignant Ascites by a UPLC-Q-TOF/MS Based Rat Serum and Urine Metabolomics Strategy Coupled with Network... by Yi Zhang, Jing Gao, Qiao Zhang, Kan Wang, Weifeng Yao, Beihua Bao, Li Zhang, Yuping Tang

“…Principle component analysis (PCA) and orthogonal partial least square discriminate analysis (OPLS-DA) were conducted to discriminate the groups, search important variables and reveal the possible pathways. …”
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Targeted Metabolomics Analysis of Bile Acids in Patients with Idiosyncratic Drug-Induced Liver Injury by Zhongyang Xie, Lingjian Zhang, Ermei Chen, Juan Lu, Lanlan Xiao, Qiuhong Liu, Danhua Zhu, Fen Zhang, Xiaowei Xu, Lanjuan Li

“…Orthogonal partial least squares-discriminant analysis (OPLS-DA) modeling clearly discriminated among the different groups. …”
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