OPLS-DA, orthogonal partial least squares-discriminant analysis

  • 文章类型: Journal Article
    中国白茶的产区已从福鼎地区扩展到信阳和云南。在这项研究中,六种感官味道和51种化学成分,包括17种酚类化合物,通过电子舌测定了18种白木旦白茶中的3种嘌呤生物碱和20种氨基酸,用于地理鉴定的高效液相色谱和氨基酸分析仪,分别。此外,通过五种不同的测定法评估体外抗氧化活性。多元统计分析,如PCA,HCA和PLS-DA,把这些白茶完全分到信阳,云南和福鼎集团,说明白茶按产区分类的可行性。12个特征化合物(VIP>1.0,P<0.05)如没食子酸,茶黄素和L-谷氨酸有助于地理鉴定。总之,这项研究探索了化学,三个主产区的口感和抗氧化能力差异,并揭示了他们在白茶中的潜在关系。
    The producing area of Chinese white tea has been expanded to Xinyang and Yunnan from Fuding region. In this study, six sensory tastes and fifty-one chemical components including seventeen phenolic compounds, three purine alkaloids and twenty amino acids were determined in eighteen Bai mudan sub-type of white tea by electronic tongue, high performance liquid chromatography and amino acid analyzer for geographical identification, respectively. Additionally, in vitro antioxidant activities were evaluated by five various assays. Multivariate statistical analyses such as PCA, HCA and PLS-DA, completely divided these white teas into Xinyang, Yunnan and Fuding groups, indicating the feasibility of white tea classification by the production region. Twelve characteristic compounds (VIP > 1.0, P < 0.05) like gallic acid, theaflavin and L-glutamic acid contributed to the geographical identification. In conclusion, this study explored the chemical, taste and antioxidant capacity differences among three main production regions, and revealed their potential relations in white tea.
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  • 文章类型: Journal Article
    未经证实:肠道微生物群在人类生命的早期阶段发挥着重要作用。我们先前的研究表明,黄疸患儿参与半乳糖代谢的肠道菌群丰度发生了改变,并与血清胆红素水平升高相关。我们进行了本研究,以系统地评估黄疸新生儿胎粪代谢组的变化,并寻找与新生儿黄疸相关的代谢标志物。
    未经评估:我们纳入了68例新生儿高胆红素血症,也被称为新生儿黄疸(NJ)和68个匹配的健康对照(HC),在他们出生时收集了胎粪样本,并通过液相色谱-质谱进行代谢组学分析。
    UNASSIGNED:肠道代谢产物能够明确区分新生儿黄疸(NJ)和健康对照(HC)组。我们还确定了NJ和HC组之间显著不同的肠道代谢物的组成;这些差异显著的代谢物富含氨基tRNA生物合成;泛酸和辅酶生物合成;和缬氨酸,亮氨酸和异亮氨酸生物合成途径。肠道支链氨基酸(BCAA)水平与血清胆红素水平呈正相关,和基于BCAAs的随机森林分类器模型的接收者工作特性曲线下的面积,脯氨酸,蛋氨酸,苯丙氨酸和总胆红素达到96.9%,显示诊断应用的良好潜力。基于机器学习的因果推断分析揭示了BCAAs对血清总胆红素和NJ的因果效应。
    UNASSIGNED:黄疸新生儿肠道代谢产物的改变显示BCAAs升高与血清总胆红素呈正相关。BCAAs脯氨酸,蛋氨酸,苯丙氨酸是NJ的潜在生物标志物。
    UNASSIGNED: The gut microbiota plays an important role in the early stages of human life. Our previous study showed that the abundance of intestinal flora involved in galactose metabolism was altered and correlated with increased serum bilirubin levels in children with jaundice. We conducted the present study to systematically evaluate alterations in the meconium metabolome of neonates with jaundice and search for metabolic markers associated with neonatal jaundice.
    UNASSIGNED: We included 68 neonates with neonatal hyperbilirubinemia, also known as neonatal jaundice (NJ) and 68 matched healthy controls (HC), collected meconium samples from them at birth, and performed metabolomic analysis via liquid chromatography-mass spectrometry.
    UNASSIGNED: Gut metabolites enabled clearly distinguishing the neonatal jaundice (NJ) and healthy control (HC) groups. We also identified the compositions of the gut metabolites that differed significantly between the NJ and HC groups; these differentially significant metabolites were enriched in aminyl tRNA biosynthesis; pantothenic acid and coenzyme biosynthesis; and the valine, leucine and isoleucine biosynthesis pathways. Gut branched-chain amino acid (BCAA) levels were positively correlated with serum bilirubin levels, and the area under the receiver operating characteristic curve of the random forest classifier model based on BCAAs, proline, methionine, phenylalanine and total bilirubin reached 96.9%, showing good potential for diagnostic applications. Machine learning-based causal inference analysis revealed the causal effect of BCAAs on serum total bilirubin and NJ.
    UNASSIGNED: Altered gut metabolites in neonates with jaundice showed that increased BCAAs and total serum bilirubin were positively correlated. BCAAs proline, methionine, phenylalanine are potential biomarkers of NJ.
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  • 文章类型: Journal Article
    香叶酸(GGA)被开发为第二原发性肝癌的预防剂,据报道,通过Toll样受体4(TLR4)介导的细胞凋亡诱导人肝癌细胞死亡。我们最近报道,GGA是在人肝癌衍生的HuH-7细胞中由甲羟戊酸酶生物合成的,并且在包括肝脏在内的大多数大鼠器官中都发现了内源性GGA。在这项研究中,对来自对照和GGA处理的细胞的冰冷的50%乙腈提取物进行了无偏代谢组学分析,以表征GGA诱导的焦亡的细胞内代谢变化,并分析它们与GGA诱导的细胞死亡机制的关系。GGA处理后,超高效液相色谱与四极杆飞行时间质谱联用中细胞提取物的总正离子色谱图明显不变,但是正交偏最小二乘判别分析得分图清楚地区分了GGA处理的细胞与对照细胞的细胞内代谢物谱。S图分析揭示了通过24小时GGA处理上调的15种潜在生物标志物,根据它们在大于1的预测值中的可变重要性,并且随后的代谢组学分析将这些代谢物中的9种鉴定为含有具有C16:0、C20:4或C20:3脂肪酸的溶血磷脂酰胆碱的一组溶血磷脂。讨论了这些溶血磷脂在GGA诱导的焦亡中的可能作用。
    Geranylgeranoic acid (GGA) was developed as a preventative agent against second primary hepatoma, and was reported to induce cell death in human hepatoma cells via Toll-like receptor 4 (TLR4)-mediated pyroptosis. We recently reported that GGA is enzymatically biosynthesized from mevalonic acid in human hepatoma-derived HuH-7 cells and that endogenous GGA is found in most rat organs including the liver. An unbiased metabolomics analysis of ice-cold 50% acetonitrile extracts from control and GGA-treated cells was performed in this study to characterize the intracellular metabolic changes in GGA-induced pyroptosis and to analyze their relationship with the mechanism of GGA-induced cell death. The total positive ion chromatograms of the cellular extracts in ultra-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry were apparently unchanged after GGA treatment, but an orthogonal partial least squares-discriminant analysis score plot clearly discriminated the intracellular metabolite profiles of GGA-treated cells from that of control cells. S-plot analysis revealed 15 potential biomarkers up-regulated by 24-h GGA treatment according to their variable importance in the projection value of more than 1, and the subsequent metabolomics analysis identified nine of these metabolites as a group of lysophospholipids containing lysophosphatidylcholine with C16:0, C20:4, or C20:3 fatty acids. The possible roles of these lysophospholipids in GGA-induced pyroptosis are discussed.
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  • 文章类型: Journal Article
    UNASSIGNED: Panax quinquefolius and Panax notoginseng are widely used and well known for their pharmacological effects. As main pharmacological components, saponins have different distribution patterns in the root tissues of Panax plants.
    UNASSIGNED: In this study, the representative ginsenosides were detected and quantified by desorption electrospray ionization mass spectrometry and high-performance liquid chromatography analysis to demonstrate saponin distribution in the root tissues of P. quinquefolius and P. notoginseng, and saponin metabolite profiles were analyzed by metabolomes to obtain the biomarkers of different root tissues. Finally, the transcriptome analysis was performed to demonstrate the molecular mechanisms of saponin distribution by gene profiles.
    UNASSIGNED: There was saponin distribution in the root tissues differed between P. quinquefolius and P. notoginseng. Eight-eight and 24 potential biomarkers were detected by metabolome analysis, and a total of 340 and 122 transcripts involved in saponin synthesis that were positively correlated with the saponin contents (R > 0.6, P < 0.05) in the root tissues of P. quinquefolius and P. notoginseng, respectively. Among them, GDPS1, CYP51, CYP64, and UGT11 were significantly correlated with the contents of Rg1, Re, Rc, Rb2, and Rd in P. quinquefolius. UGT255 was markedly related to the content of R1; CYP74, CYP89, CYP100, CYP103, CYP109, and UGT190 were markedly correlated with the Rd content in P. notoginseng.
    UNASSIGNED: These results provided the visual and quantitative profiles of and confirmed the pivotal transcripts of CYPs and UGTs regulating the saponin distribution in the root tissues of P. quinquefolius and P. notoginseng.
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