PLS-DA, partial least squares discriminant analysis

PLS - DA,偏最小二乘判别分析
  • 文章类型: Journal Article
    通过响应面法用亚临界水提取柿皮果胶(PPP)。在138°C下,最佳的粗PPP提取率为7.62±0.7%,2.84min,液固比为1:10.02。木瓜蛋白酶和过氧化氢脱蛋白和脱色处理后,去除了粗PPP中83.19%的蛋白质和78.56%的颜色,分别。PPP的Mw为21.79kDa,糖醛酸含量为64.03%。傅里叶变换红外进一步肯定了PPP,X射线衍射仪和1HNMR分析。此外,通过差示扫描量热法验证了PPP的降解温度(228.05℃)。然后,PPP对ABTS•+的IC50是商品柑橘果胶的9.8倍。此外,PPP可以改变微生物群落,选择性富集拟杆菌,细菌杆菌,丹毒病菌,副杆菌属和梭菌。本研究表明亚临界水提取柿皮果胶是可行的。
    Persimmon peel pectin (PPP) was extracted by subcritical water via the response surface methodology. The optimal crude PPP extraction yield of 7.62 ± 0.7 % was found at 138 °C, 2.84 min, and liquid-solid ratio of 1:10.02. After treatment of deproteinization and decolorization with papain and hydrogen peroxide, 83.19 % of protein and 78.56 % of the colour in crude PPP were removed, respectively. PPP owned the Mw of 21.79 kDa and its uronic acids content was 64.03 %. PPP was further affirmed by fourier transform infrared, X-ray diffractometer and 1H NMR analysis. Moreover, the degradation temperature (228.05 ℃) of PPP was verified via differential scanning calorimetry. Then, the IC50 of PPP to ABTS•+ was 9.8 times that of commercial citrus pectin. Moreover, PPP could change microbial communities and selectively enrich Bacteroides, Cetobacterium, Erysipelatoclostridium, Parabacteroides and Phocaeicola sartorii. This study demonstrated that subcritical water was practicable for extraction of persimmon peel pectin.
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  • 文章类型: Journal Article
    动脉粥样硬化是一种慢性多因素心血管疾病。据报道,西方饮食通过调节脂肪功能影响动脉粥样硬化。在高胆固醇饮食喂养的ApoE-/-小鼠中,脂肪细胞HIF-1α缺乏或通过选择性药理学HIF-1α抑制剂PX-478直接抑制HIF-1α,通过减少脂肪神经酰胺的产生减轻高胆固醇饮食诱导的动脉粥样硬化,降低胆固醇水平,减少炎症反应,导致改善血脂异常和动脉粥样硬化。Smpd3,编码中性鞘磷脂酶的基因,被鉴定为由参与神经酰胺生成的HIF-1α直接调控的新靶基因。在附睾脂肪组织中注射慢病毒-SMPD3逆转了脂肪细胞中神经酰胺的减少,并消除了脂肪细胞HIF-1α缺陷型小鼠动脉粥样硬化的改善。因此,抑制HIF-1α可能是减缓动脉粥样硬化进展的新方法。
    Atherosclerosis is a chronic multifactorial cardiovascular disease. Western diets have been reported to affect atherosclerosis through regulating adipose function. In high cholesterol diet-fed ApoE -/- mice, adipocyte HIF-1α deficiency or direct inhibition of HIF-1α by the selective pharmacological HIF-1α inhibitor PX-478 alleviates high cholesterol diet-induced atherosclerosis by reducing adipose ceramide generation, which lowers cholesterol levels and reduces inflammatory responses, resulting in improved dyslipidemia and atherogenesis. Smpd3, the gene encoding neutral sphingomyelinase, is identified as a new target gene directly regulated by HIF-1α that is involved in ceramide generation. Injection of lentivirus-SMPD3 in epididymal adipose tissue reverses the decrease in ceramides in adipocytes and eliminates the improvements on atherosclerosis in the adipocyte HIF-1α-deficient mice. Therefore, HIF-1α inhibition may constitute a novel approach to slow atherosclerotic progression.
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  • 文章类型: Journal Article
    随着蓝莓产业化的推进,获得优质水果的栽培措施和获得高水平主要次生代谢产物的技术已成为蓝莓产业进一步发展的必然要求。本研究应用了不同的遮荫处理,发现FT1遮荫处理对单果重的影响最大,蓝莓果实的固体纵向直径和横向直径以及最高的固体酸比和总酚和维生素C含量。此外,从蓝莓果实中获得470种已知的代谢物。有趣的是,与ABC转运蛋白相关的差异丰富的代谢物,嘧啶代谢,嘌呤代谢途径通常从三个比较中确定,这表明蓝莓果实中的这三种代谢途径易受遮光处理。本研究为夏季遮荫改善小浆果品质和抗氧化物质的应用提供了理论依据。
    With the advancement of blueberry industrialization, cultivation measures for obtaining high-quality fruits and technologies for obtaining high levels of the main secondary metabolites have become inevitable requirements for further development of the blueberry industry. This study applied different shading treatments and found that the FT1 shading treatment yielded the largest values for the single fruit weight, solid longitudinal diameter and transverse diameter of blueberry fruit as well as the highest solidity-acid ratio and total phenol and vitamin C contents. Moreover, 470 known metabolites were obtained from blueberry fruits. Interestingly, the differentially abundant metabolites related to ABC transporters, pyrimidine metabolism, and purine metabolism pathways were commonly identified from the three comparisons, which indicated that these three metabolic pathways in blueberry fruits are vulnerable to shading treatment. This study provides a theoretical basis for the application of summer shading to improve the quality and antioxidant substances of small berries.
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  • 文章类型: Journal Article
    头部中关键气味活性化合物的表征和分布模式,心脏1,心脏2,尾巴,通过气相色谱-嗅觉测定-质谱结合香气提取物稀释分析(AEDA)和化学计量学分析研究了新鲜蒸馏的白兰地的酒糟切块。AEDA的结果表明,头部中有50、61、48、25和18种气味活性化合物,心脏1,心脏2,尾巴,和蒸馏物切割,分别。此外,19、22、11、5和4个量化化合物的气味活性值分别≥1,被认为是不同蒸馏馏分香气特征的潜在贡献者。尤其是,化学计量学分析表明,心脏1部分的特征是3-甲基丁醇,己酸乙酯,1-己醇,辛酸乙酯,苯甲醛,癸酸乙酯,和2-苯乙基乙酸酯;(E)-己-3-烯-1-醇,(Z)-hex-3-en-1-ol,和2-苯乙基乙酸酯极大地促进了心脏2切割的特性。此外,在第二次蒸馏过程中,具有不同沸点和溶解度的不同挥发性化合物遵循不同的蒸馏规则。我们的发现可能为浓缩有助于白兰地的更令人愉悦的香气成分提供合理的基础。
    The characterisation and distribution patterns of key odour-active compounds in head, heart1, heart2, tail, and stillage cuts of freshly distilled brandy were investigated by gas chromatography-olfactometry-mass spectrometry coupled with aroma extract dilution analysis (AEDA) and chemometrics analysis. Results from AEDA showed that there were 50, 61, 48, 25, and 18 odour-active compounds in the head, heart1, heart2, tail, and stillage cuts, respectively. Besides, 19, 22, 11, 5, and 4 quantified compounds with odour activity values ≥ 1, respectively, were considered to be potential contributors to the aroma profile of different distillation cuts. Especially, the chemometrics analysis illustrated the heart1 fraction was characterized by 3-methylbutanol, ethyl hexanoate, 1-hexanol, ethyl octanoate, benzaldehyde, ethyl decanoate, and 2-phenylethyl acetate; (E)-hex-3-en-1-ol, (Z)-hex-3-en-1-ol, and 2-phenylethyl acetate greatly contributed to the characteristics of the heart2 cut. Furthermore, different volatile compounds with a variety of boiling points and solubilities followed diverse distillation rules during the second distillation. Our findings may provide a rational basis for concentrating more pleasant aroma components contributing to brandy.
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  • 文章类型: Journal Article
    背景:心脏手术相关的急性肾损伤(AKI)会增加死亡率和发病率,以及慢性肾脏病的发病率,危重的幸存者。这项研究的目的是调查尿液代谢变化与心脏手术相关的AKI之间的可能联系。
    方法:使用超高效液相色谱与Q-ExactiveOrbitrap质谱联用,对不同时间点心脏手术相关AKI患者组的尿液样本进行非靶向代谢组学研究,包括之前_AKI(未受伤的肾脏),AKI_Day1(受损肾)和AKI_Day14(恢复肾)组。采用多变量和单变量相结合的统计方法对三组数据进行分析,并对心脏手术后患者尿中与AKI相关的代谢产物进行筛查。通过检查京都基因百科全书和基因组数据库鉴定与心脏手术诱导的AKI相关的改变的代谢途径。
    结果:使用多变量和单变量统计分析,受损肾脏分泌的尿代谢组可与未受损或康复患者的尿代谢组良好分离。然而,来自AKI_Day14和AKI之前组的尿液样本无法使用两种统计分析中的任何一种进行区分。通过生物信息学方法在注释级别1-4鉴定了近4000种尿液代谢物。这些差异代谢物中的几种也可以执行基本的生物学功能。还进行了组间尿代谢组的差异分析,以提供潜在的预后指标和信号通路的变化。与未损伤肾组相比,与心脏手术相关的AKI患者的肾脏代谢发生了戏剧性的变化,包括硫代谢和氨基酸代谢。
    结论:由于局部缺血和药物治疗,心脏手术相关AKI患者出现尿代谢紊乱,康复患者的肾脏能够恢复正常。这项工作提供了有关尿液代谢物标记的数据,并为AKI的进一步研究提供了必要的资源。
    BACKGROUND: Cardiac surgery-associated acute kidney injury (AKI) can increase the mortality and morbidity, and the incidence of chronic kidney disease, in critically ill survivors. The purpose of this research was to investigate possible links between urinary metabolic changes and cardiac surgery-associated AKI.
    METHODS: Using ultra-high-performance liquid chromatography coupled with Q-Exactive Orbitrap mass spectrometry, non-targeted metabolomics was performed on urinary samples collected from groups of patients with cardiac surgery-associated AKI at different time points, including Before_AKI (uninjured kidney), AKI_Day1 (injured kidney) and AKI_Day14 (recovered kidney) groups. The data among the three groups were analyzed by combining multivariate and univariate statistical methods, and urine metabolites related to AKI in patients after cardiac surgery were screened. Altered metabolic pathways associated with cardiac surgery-induced AKI were identified by examining the Kyoto Encyclopedia of Genes and Genomes database.
    RESULTS: The secreted urinary metabolome of the injured kidney can be well separated from the urine metabolomes of uninjured or recovered patients using multivariate and univariate statistical analyses. However, urine samples from the AKI_Day14 and Before_AKI groups cannot be distinguished using either of the two statistical analyses. Nearly 4000 urinary metabolites were identified through bioinformatics methods at Annotation Levels 1-4. Several of these differential metabolites may also perform essential biological functions. Differential analysis of the urinary metabolome among groups was also performed to provide potential prognostic indicators and changes in signalling pathways. Compared with the uninjured kidney group, the patients with cardiac surgery-associated AKI displayed dramatic changes in renal metabolism, including sulphur metabolism and amino acid metabolism.
    CONCLUSIONS: Urinary metabolite disorder was observed in patients with cardiac surgery-associated AKI due to ischaemia and medical treatment, and the recovered patients\' kidneys were able to return to normal. This work provides data on urine metabolite markers and essential resources for further research on AKI.
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  • 文章类型: Journal Article
    使用基于气相色谱质谱和超高效液相色谱四极杆飞行时间质谱的两种非靶向代谢组学方法来鉴定不同饲喂方式的影响(浓缩物,玉米青贮,苜蓿青贮,桑叶青贮饲料)对Tan-lamb的潜在肉味和味道成分的影响。在31种确定的挥发物中,己醛受苜蓿青贮饮食的影响,桑叶青贮日粮改变了3-羟基十二烷酸。L-Ppopolol酸(曲线下面积=1,倍数变化=0.18-0.48)和三甲胺N-氧化物(曲线下面积=1,倍数变化=5.26-22.84)是苜蓿青贮和浓缩饲喂下潜在的最佳判别生物标志物,分别。与挥发性风味化合物相比,亲水性成分更容易通过进料方式改变。我们的发现有助于说明Tan-lamb肉的化学成分,并通过玉米青贮生产具有改善风味和味道的优质羔羊肉,苜蓿青贮,或桑叶青贮饲料。
    Two untargeted metabolomics approaches based on gas chromatography mass spectrometry and ultra-high-performance liquid chromatography quadrupole time-of-flight mass spectrometry were used to identify the effects of different feeding regimes (concentrate, corn silage, alfalfa silage, mulberry leaf silage) on the potential meat flavor and taste components of Tan-lamb. Among 31 identified volatiles, hexanal was affected by the alfalfa silage diet, and 3-hydroxydodecanoic acid was changed by the mulberry leaf silage diet. l-Pipecolic acid (area under the curve = 1, fold change = 0.18-0.48) and trimethylamine N-oxide (area under the curve = 1, fold change = 5.26-22.84) was the potential best discriminant biomarker under alfalfa silage and concentrate feeding, respectively. The hydrophilic components were more readily changed by feeding regimes than volatile flavor compounds. Our findings are helpful for the illustration of Tan-lamb meat chemistry and producing high-quality lamb meat with improved flavor and taste by corn silage, alfalfa silage, or mulberry leaf silage.
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  • 文章类型: Journal Article
    大脑-肠道系统的改变与各种疾病状态有关,但人们对早期逆境(ELA)如何通过脑-肠相互作用影响发育和成人健康知之甚少。我们假设ELA会破坏大脑-肠道系统的组成部分,从而增加对无序情绪的易感性。在128名健康成人参与者的样本中,ELA的历史和当前的压力,抑郁症,和焦虑使用经过验证的问卷进行评估。使用基于液相色谱串联质谱的非靶向代谢组学分析测量粪便代谢物。通过磁共振成像评估功能性脑连通性。稀疏偏最小二乘判别分析,控制性,身体质量指数,年龄,饮食被用来预测脑肠改变作为ELA的功能。ELA与谷氨酸途径中的四种肠道调节代谢物相关(5-氧代脯氨酸,苹果酸,urate,和谷氨酸γ甲酯)和主要感觉运动内的功能性脑连通性的改变,显著性,和中央执行网络。综合分析揭示了这些代谢物之间的显著关联,功能性大脑连接,和感知压力的分数,焦虑,和抑郁症。这项研究揭示了ELA历史之间的一种新颖的联系,脑-肠轴的改变,增加了对负面情绪和压力的脆弱性。该研究的结果提出了这样的假设,即选择肠道调节的代谢物可能通过与谷氨酸能兴奋毒性和氧化应激相关的途径导致关键时期应激对神经发育的不利影响。
    Alterations in the brain-gut system have been implicated in various disease states, but little is known about how early-life adversity (ELA) impacts development and adult health as mediated by brain-gut interactions. We hypothesize that ELA disrupts components of the brain-gut system, thereby increasing susceptibility to disordered mood. In a sample of 128 healthy adult participants, a history of ELA and current stress, depression, and anxiety were assessed using validated questionnaires. Fecal metabolites were measured using liquid chromatography tandem mass spectrometry-based untargeted metabolomic profiling. Functional brain connectivity was evaluated by magnetic resonance imaging. Sparse partial least squares-discriminant analysis, controlling for sex, body mass index, age, and diet was used to predict brain-gut alterations as a function of ELA. ELA was correlated with four gut-regulated metabolites within the glutamate pathway (5-oxoproline, malate, urate, and glutamate gamma methyl ester) and alterations in functional brain connectivity within primarily sensorimotor, salience, and central executive networks. Integrated analyses revealed significant associations between these metabolites, functional brain connectivity, and scores for perceived stress, anxiety, and depression. This study reveals a novel association between a history of ELA, alterations in the brain-gut axis, and increased vulnerability to negative mood and stress. Results from the study raise the hypothesis that select gut-regulated metabolites may contribute to the adverse effects of critical period stress on neural development via pathways related to glutamatergic excitotoxicity and oxidative stress.
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  • 文章类型: Journal Article
    BACKGROUND: Discriminatory metabolic profiles have been described in urinary 1H nuclear magnetic resonance (NMR) spectroscopy studies of African patients with hepatocellular carcinoma (HCC). This study aimed to assess similarities in a UK cohort, where there is a greater etiological diversity.
    METHODS: Urine from cirrhosis and HCC patients was analyzed using a 600 MHz 1H NMR system. Multivariate analysis and median group MR spectra comparison identified metabolite alterations between groups. Metabolite identification was achieved through literature reference and statistical total correlation spectroscopy. Diagnostic accuracy was compared to serum alpha-fetoprotein (AFP).
    RESULTS: Of the 52 patients recruited, 13 samples from HCC and 25 from cirrhosis patients were selected. At 200 IU mL-1, diagnostic sensitivity of AFP was 27%. Multivariate analysis of urinary spectra generated diagnostic models with a sensitivity/specificity of 53.6%/96%. p-Cresol sulfate (P = 0.04), creatinine (P = 0.03), citrate (P = 0.21) and hippurate (P = 0.52) were reduced in the HCC patients. Carnitine (P = 0.31) and formate (P = 0.44) were elevated.
    CONCLUSIONS: Diagnostic sensitivity was lower than previous African studies, but still outperformed serum AFP. Reduced creatinine, citrate and hippurate and elevated carnitine are comparable with the African studies. p-Cresol sulfate alteration is a novel finding and may indicate an altered sulfonation capacity of the liver in patients with HCC.
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  • 文章类型: Journal Article
    目的:本研究的主要目的是在大鼠模型中表征肝细胞癌(HCC)的血液代谢谱,次要目的是评估喹诺酮的效果,诺氟沙星对代谢谱的影响,并探讨肠道灭菌可能对HCC发展的作用。
    方法:通过腹膜内给予二乙基亚硝胺(DEN)和口服N-硝基吗啉,在10只Fischer大鼠中诱发HCC。在处死时收集血浆。这些大鼠中的五只同时口服诺氟沙星。六只Fischer未治疗的大鼠作为健康对照。使用600MHzNMR系统获得质子核磁共振(NMR)谱。
    结果:对照动物比患病动物重120g。来自患病大鼠的质子核磁共振波谱显示脂蛋白显著减少,不饱和脂肪酸,乙酰糖蛋白,乙酰乙酸酯,和葡萄糖(P≤0.001)。血浆柠檬酸盐和甲酸盐水平升高(P=0.02)。诺氟沙星似乎稍微消除了这种作用。
    结论:肝癌大鼠血浆的光谱显示出与脂质代谢和细胞更新有关的明显变化。诺氟沙星似乎可以在很小的程度上减轻这些代谢改变。
    OBJECTIVE: The primary aim of this study was to characterise the blood metabolic profile of hepatocellular carcinoma (HCC) in a rat model, and the secondary aim was to evaluate the effect of the quinolone, norfloxacin on metabolic profiles and exploring the role that gut sterilisation may have on HCC development.
    METHODS: HCC was induced in 10 Fischer rats by administration of intra-peritoneal diethylnitrosamine (DEN) and oral N-nitrosomorpholine. Plasma was collected upon sacrifice. Five of these rats were concomitantly administered oral norfloxacin. Six Fischer non-treated rats acted as healthy controls. Proton nuclear magnetic resonance (NMR) spectra were acquired using a 600 MHz NMR system.
    RESULTS: Control animals were 120 g heavier than diseased counterparts. Proton NMR spectra from diseased rats displayed significant decreases in lipoproteins, unsaturated fatty acids, acetyl-glycoprotein, acetoacetate, and glucose (P ≤ 0.001). Plasma citrate and formate levels were increased (P = 0.02). Norfloxacin appeared to abrogate this effect slightly.
    CONCLUSIONS: The spectral profiles of plasma in rats with HCC display marked changes with relation to lipid metabolism and cellular turnover. Norfloxacin appears to moderate these metabolic alterations to a small degree.
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