GC-MS Based Metabolite Profiling and Antibacterial Activity of Torch Ginger (<i>Etlingera elatior</i>) Flowers Extract by Wahyu Haryati Maser, Agus Purwoko, Nancy Dewi Yuliana, Linda Masniary Lubis, Alfi Khatib

“…The purpose of this study was to conduct GC-MS-based metabolite profiling of torch ginger flower and identify compounds correlated with its S. aureus antibacterial activity using Orthogonal Projection to Latent Structure (OPLS). Using the well diffusion method, the antibacterial activity of ethanol extract, hexane, chloroform, and ethyl acetate fractions with a concentration of 80 mg/mL were investigated. …”
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Untargeted urine metabolomics reveals dynamic metabolic differences and key biomarkers across different stages of Alzheimer’s disease by Xiaoya Feng, Shenglan Zhao

“…These key metabolites were then utilized to construct and validate an AD progression prediction model.ResultsThe OPLS-DA model effectively distinguished the metabolic characteristics at different stages. …”
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Metabolic profiling of milk thistle different organs using UPLC-TQD-MS/MS coupled to multivariate analysis in relation to their selective antiviral potential by Alaa A. El-Banna, Reham S. Ibrahim

“…Multivariate analysis, using OPLS-DA and HCA-heat map was applied to explore the main discriminatory phytoconstituents between organs. …”
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Determination of Ten Flavonoids in the Raw and Fermented Fructus Aurantii by Quantitative Analysis of Multicomponents via a Single Marker (QAMS) Based on UPLC by Ting Yang, Yingying Huang, Qinru Li, Qijian Xu, Yangbing Fang, Jiangling Long, Aihua Huang, Meiqi Wang, Quan Xia

“…FFA and RFA can be readily distinguished based on OPLS-DA chemometric modelling and the corresponding chromatograms. …”
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Aroma-based discrimination of Egyptian versus Indian guava fruits and in response to probiotics as analyzed via SPME/GC–MS and chemometric tools by Islam M. Kamal, Ahmed Zayed, Tarek F. Eissa, Mohamed A. Farag

“…Multivariate data analyses were further applied for samples classification and markers determination, including principal component analysis (PCA) and orthogonal partial least squares discriminant analysis (OPLS-DA). PCA score plot showed clear segregation of Egyptian from Indian specimens, whereas OPLS-DA revealed that β-caryophyllene was associated with white fruit versus 3-butenyl isothiocyanate and muurolol in red fruit type in the case of Indian guava. …”
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Metabolomics combined with chemometric analysis to identify α-glucosidase inhibitors in Phaleria macrocarpa fruit extracts and its molecular docking simulation by Easmin, Sabina, Sarker, Zaidul Islam, Khatib, Alfi, Ferdosh, Sahena, Jaffri, Juliana, Uddin, ABM Helal, Murugesu, Suganya, Balan, Tavamani, Perumal, Vikneswari

“…The generated score scatter plot of OPLS showed a recognizable separation of all the extracts into six different clusters. …”

Investigation of α-glucosidase inhibitory metabolites from Tetracera scandens leaves by GC–MS metabolite profiling and docking studies by Nokhala, Ahmed, Siddiqui, Mohammad Jamshed, Ahmed, Qamar Uddin, Ahamad Bustamam, Muhammad Safwan, Zakaria, Zainul Amiruddin

“…GC–MS analysis was further carried out and the mass spectral data were correlated to the corresponding α-glucosidase inhibitory IC50 values via an orthogonal partial least squares (OPLS) model. The 100%, 80%, 60% and 40% methanol extracts displayed potent α-glucosidase inhibitory potentials. …”
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Metabolite profiles of red and yellow watermelon (Citrullus lanatus) cultivars by 1H-NMR metabolomics approach by Sulaiman, Fadzil, Ahmad Azam, Amalina, Ahamad Bustamam, Muhammad Safwan, Fakurazi, Sharida, Abas, Faridah, Yee, Xuan Lee, Ismail, Atira Adriana, Mohd Faudzi, Siti Munirah, Ismail, Intan Safinar

“…A marked difference in metabolite distribution was observed between the NMR solvents used as evidenced from the PCA model. OPLS-DA and relative quantification of the metabolites, on the other hand, helped in uncovering the discriminating metabolites of the red and yellow watermelon cultivars from the same solvent system.…”
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Application of UHPLC-MS/MS-based nontargeted metabolomics in plasma metabolism in altitude-related hypertension among high-altitude migrants by WANG Chaocheng, WANG Chaocheng, TANG Caizhi

“…The quality of the OPLS-DA model was assessed and validated to guarantee the stability and reliability of the model. …”
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Metabolomics study of rat tail vibration model by Zhishan LIANG, Hongyu YANG, Chunguang DING, Ziyu CHEN, Huimin HUANG, Xiuwen HU, Junyi WANG, Nuoyan WEI, Qingsong CHEN

“…Principal components analysis (PCA) was used to explore changes in rat serum metabolic profile, and orthogonal partial least squares-discriminant analysis (OPLS-DA) was used to screen out differential metabolites. …”
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Metabolomics Approach on Non-Targeted Screening of 50 PPCPs in Lettuce and Maize by Weifeng Xue, Chunguang Yang, Mengyao Liu, Xiaomei Lin, Mei Wang, Xiaowen Wang

“…Parameters including S-plot, permutation test and variable importance in projection (VIP) in OPLS-DA were used for screening and identification of marker compounds, which further underwent pairwise <i>t</i>-test and fold change judgement for univariate analysis. …”
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Chemometric Analysis of the Volatile Compounds Generated by Aspergillus carbonarius Strains Isolated from Grapes and Dried Vine Fruits by Zhan Cheng, Menghua Li, Philip J. Marriott, Xiaoxu Zhang, Shiping Wang, Jiangui Li, Liyan Ma

“…Orthogonal projection to latent structures discriminant analysis (OPLS-DA) was performed using extract ion chromatogram GC-MS datasets. …”
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Secondary Structure of Rat and Human Amylin across Force Fields. by Kyle Quynn Hoffmann, Michael McGovern, Chi-Cheng Chiu, Juan J de Pablo

“…In this work, the free energy of rat and human amylin was determined as a function of α-helix and β-hairpin content for the Gromos96 53a6, OPLS-AA/L, CHARMM22/CMAP, CHARMM22*, Amberff99sb*-ILDN, and Amberff03w force fields using advanced sampling techniques, specifically bias exchange metadynamics. …”
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Predictive research of 5-hydroxytryptamine in severity of severe community-acquired pneumonia by HE Quan, LIU Dan-yu, YE Jun, ZHANG Yan-li, ZHU Hua-dong, JIANG Cheng-yu, XU Jun

“…Among them, 126 metabolites were screened out by OPLS-DA andKruskal Wallis Test analysis methods. …”
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Quality Evaluation of Market Acacia catechu by Fingerprint-Chemical Pattern Recognition by Leilei Gao, Xiaochen Sun, Meng Mei, Fang Wang, Jun Yang, Huasheng Peng, Zhilai Zhan

“…Based on the determination results of fingerprint chromatographic peak area, the quality of the collected Acacia catechu was evaluated by chemometric methods such as CA, PCA, and OPLS-DA. The results showed that the collected Acacia catechu samples were significantly divided into three categories. …”
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1H-NMR spectroscopy identifies potential biomarkers in serum metabolomic signatures for early stage esophageal squamous cell carcinoma by Yan-Yan Liu, Zhong-Xian Yang, Li-Min Ma, Xu-Qing Wen, Huan-Lin Ji, Ke Li

“…Results Using OPLS-DA, 31 altered serum metabolites were successfully identified between the groups. …”
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Metabolomic profiling of overnight peritoneal dialysis effluents predicts the peritoneal equilibration test type by Hyo Jin Kim, Munki Choo, Hyuk Nam Kwon, Kyung Don Yoo, Yunmi Kim, Bodokhsuren Tsogbadrakh, Eunjeong Kang, Sunghyouk Park, Kook-Hwan Oh

“…The OPLS-DA score plot indicated significant metabolite differences between high and low PET types. …”
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Improving the Flavor of Fermented Sausage by Increasing Its Bacterial Quality via Inoculation with <i>Lactobacillus plantarum</i> MSZ2 and <i>Staphylococcus xylosus</i> YCC3 by Ji Wang, Jinna Hou, Xin Zhang, Jingrong Hu, Zhihui Yu, Yingchun Zhu

“…Differential flavor compounds in non-inoculated and inoculated sausages were identified by principal component analysis (PCA) and orthogonal partial least squares discrimination analysis (OPLS-DA). The results showed that the free fatty acid (FFA) content was increased after inoculating with Sx YCC3 or Lp MSZ2. …”
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A Preferable Approach for the Quality Control of Xiaoer Chiqiao Qingre Granules Based on the Combination of Chromatographic Fingerprints and Chemometrics by Tong Xu, Xiaoqi Li, Mengmeng Huang, Qi Wang, Chao Li, Gang Tian, Yan Chen

“…Chemometrics including hierarchical cluster analysis (HCA) and orthogonal partial least squares discriminant analysis (OPLS-DA) were performed to evaluate the homogeneity and heterogeneity of sixteen batches of XCQG. …”
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Critical Review of Selected Analytical Platforms for GC-MS Metabolomics Profiling—Case Study: HS-SPME/GC-MS Analysis of Blackberry’s Aroma by Jovana Ljujić, Ljubodrag Vujisić, Vele Tešević, Ivana Sofrenić, Stefan Ivanović, Katarina Simić, Boban Anđelković

“…The obtained datasets were fed, for multivariate data analysis, to SIMCA software, and underwent the creation of PCA, OPLS, and OPLS-DA models. The results of the validation tests and VIP-pred. scores were analyzed in detail.…”
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