multivariate statistical analysis Dotaz Zobrazit nápovědu
The study aimed to apply novel source classification tool for local scale air pollution assessment reducing the total number of organic compounds in the model. Samples of particulate matter (PM) were collected in the town of Napajedla (South-eastern Czech Republic) in 2016. The industrial sector of the town is represented by plastics processing and manufacturing, as well as by mechanical engineering. Analytical technique of pyrolysis chromatography with mass spectroscopy detection was employed to identify organic species in the PM10 fraction. Two datasets (465 determined organic compounds and 50 selected organic markers) were used and compared by multivariate analysis - principal component analysis followed with hierarchical clustering on principal components incorporating compositional data approach. Three resulting clusters were observed in both cases. The cluster representing measurements near plastic processing and manufacturing plants was identical in both the analysed datasets with the same organic compounds that characterized resulting cluster Consequently, leading markers for plastic processing and manufacturing sources were suggested (bumetrizole, bis(tridecyl)phthalate, mono(2-ethylhexyl)phthalate). Other two clusters varied among the analysed datasets, however, dataset with selected markers showed more reliable outcomes. The results imply that concept of using only selected organic marker species with the compositional approach in multivariate statistical methods is sufficient and allows properly distinguishing the main air pollution sources between sampling locations even at a small urban scale.
- Klíčová slova
- Air pollution, Hierarchical clustering on principal components, Organic markers, Plastic plant, Principal component analysis,
- MeSH
- látky znečišťující vzduch * MeSH
- monitorování životního prostředí MeSH
- multivariační analýza MeSH
- pevné částice MeSH
- znečištění ovzduší * MeSH
- Publikační typ
- časopisecké články MeSH
- Geografické názvy
- Česká republika MeSH
- Názvy látek
- látky znečišťující vzduch * MeSH
- pevné částice MeSH
Corylus avellana L. (Betulaceae) leaves, consumed as infusion, are used in traditional medicine, for the treatment of hemorrhoids, varicose veins, phlebitis, and edema due to their astringent, vasoprotective, and antiedema properties. In previous works we reported from the leaves of Corylus avellana cv. "Tonda di Giffoni" diarylheptanoid derivatives, a class of plant secondary metabolites with a wide variety of bioactivities. With the aim to give an interesting and economically feasible opportunity to C. avellana leaves as source of functional ingredients for pharmaceutical and cosmetic formulations, "green" extracts were prepared by employing "eco-friendly" extraction protocols as maceration, infusion and SLDE-Naviglio extraction. Metabolite profiles of the extracts were obtained by 1H NMR experiments and data were processed by multivariate statistical analysis to highlight differences in the extracts and to evidence the extracts with the highest concentrations of bioactive metabolites. Based on the NMR data, a total of 31 compounds were identified. The metabolite variation among the extracts was evaluated using Principle Component Analysis (PCA) and Partial Least Squares-Discriminant Analysis (PLS-DA). Furthermore, the total phenolic content of the extracts was measured by Folin-Ciocalteu colorimetric assay and the antioxidant activity of extracts was assayed by the spectrophotometric tests DPPH• and ABTS and by an in vitro test based on the evaluation of cellular reactive oxygen species production stimulated by pyocyanin.
- Klíčová slova
- Corylus avellana leaves, Multivariate Data Analysis, NMR metabolomics, antioxidant activity, “Nocciola di Giffoni”, “green” extracts,
- MeSH
- fenoly analýza farmakologie MeSH
- lidé MeSH
- líska chemie metabolismus MeSH
- listy rostlin chemie MeSH
- metabolomika metody MeSH
- nukleární magnetická rezonance biomolekulární metody MeSH
- protonová magnetická rezonanční spektroskopie metody MeSH
- pyokyanin farmakologie MeSH
- reaktivní formy kyslíku metabolismus MeSH
- rostlinné extrakty analýza chemie farmakologie MeSH
- scavengery volných radikálů analýza farmakologie MeSH
- technologie zelené chemie metody MeSH
- THP-1 buňky MeSH
- Check Tag
- lidé MeSH
- Publikační typ
- časopisecké články MeSH
- Názvy látek
- fenoly MeSH
- pyokyanin MeSH
- reaktivní formy kyslíku MeSH
- rostlinné extrakty MeSH
- scavengery volných radikálů MeSH
A test-statistic typically employed in the gene set enrichment analysis (GSEA) prevents this method from being genuinely multivariate. In particular, this statistic is insensitive to changes in the correlation structure of the gene sets of interest. The present paper considers the utility of an alternative test-statistic in designing the confirmatory component of the GSEA. This statistic is based on a pertinent distance between joint distributions of expression levels of genes included in the set of interest. The null distribution of the proposed test-statistic, known as the multivariate N-statistic, is obtained by permuting group labels. Our simulation studies and analysis of biological data confirm the conjecture that the N-statistic is a much better choice for multivariate significance testing within the framework of the GSEA. We also discuss some other aspects of the GSEA paradigm and suggest new avenues for future research.
- MeSH
- fenotyp MeSH
- modely genetické MeSH
- multivariační analýza MeSH
- sekvenční analýza hybridizací s uspořádaným souborem oligonukleotidů statistika a číselné údaje MeSH
- stanovení celkové genové exprese statistika a číselné údaje MeSH
- výpočetní biologie MeSH
- Publikační typ
- časopisecké články MeSH
- práce podpořená grantem MeSH
- Research Support, N.I.H., Extramural MeSH
SUMMARY: The package MorphoTools2 is intended for multivariate analyses of morphological data. Commonly used tools are missing or scattered across several R packages. The new package, in order to make the workflow convenient and fast, wraps available statistical and graphical tools and provides a comprehensive framework for checking and manipulating input data, core statistical analyses and a wide palette of functions designed to visualize results. AVAILABILITY AND IMPLEMENTATION: Stable version is available from CRAN: https://cran.r-project.org/package=MorphoTools2. The development version is available from the following GitHub repository: https://github.com/MarekSlenker/MorphoTools2. The software is distributed under the GNU General Public Licence (v.3). SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.
- MeSH
- multivariační analýza MeSH
- průběh práce MeSH
- software * MeSH
- Publikační typ
- časopisecké články MeSH
- práce podpořená grantem MeSH
The pharmaceutical industry has to tackle the explosion of high amounts of poorly soluble APIs. This phenomenon leads to numerous sophisticated solutions. These include the use of multifactorial data analysis identifying correlations between the components and dosage form properties, laboratory and production process parameters with respect to the API liberation Example of such API is bicalutamide. Improved liberation is achieved by particle size reduction. Laboratory batches, with different PSD of API, were filled into gelatinous capsules and consequently granulated for tablet compression. Comparative dissolution profiles with Casodex 150 mg (Astra Zeneca) were performed. The component analysis was used for the statistical evaluation of f1 and f2 factors and D(v,0.9) and D[4,3] parameters of PSD to identify optimal PSD values. Suitable PSD limits for API were statistically confirmed in laboratory and in commercial scale with respect to optimized tablet properties. The tablets were bioequivalent with originator (n = 20; 90% CI for ln AUC0-120: 99.8-111.9%; 90% CI for ln cmax: 101.1-112.9%). In conclusion, the micronisation of the API is still an efficient and inexpensive method improving the bioavailability, although there are more complicated and expensive methods available. Statistical multifactorial methods improved the safety and reproducibility of production.
- Klíčová slova
- Bicalutamide, bioequivalence, dissolution, multivariate statistics, particle size,
- MeSH
- anilidy chemická syntéza metabolismus MeSH
- biologická dostupnost MeSH
- farmaceutická chemie metody MeSH
- multivariační analýza MeSH
- nitrily chemická syntéza metabolismus MeSH
- tablety MeSH
- terapeutická ekvivalence MeSH
- tosylové sloučeniny chemická syntéza metabolismus MeSH
- Publikační typ
- časopisecké články MeSH
- Názvy látek
- anilidy MeSH
- bicalutamide MeSH Prohlížeč
- nitrily MeSH
- tablety MeSH
- tosylové sloučeniny MeSH
Newborn screening (NBS) of inborn errors of metabolism (IEMs) is based on the reference ranges established on a healthy newborn population using quantile statistics of molar concentrations of biomarkers and their ratios. The aim of this paper is to investigate whether multivariate independent component analysis (ICA) is a useful tool for the analysis of NBS data, and also to address the structure of the calculated ICA scores. NBS data were obtained from a routine NBS program performed between 2013 and 2022. ICA was tested on 10,213/150 free-diseased controls and 77/20 patients (9/3 different IEMs) in the discovery/validation phases, respectively. The same model computed during the discovery phase was used in the validation phase to confirm its validity. The plots of ICA scores were constructed, and the results were evaluated based on 5sd levels. Patient samples from 7/3 different diseases were clearly identified as 5sd-outlying from control groups in both phases of the study. Two IEMs containing only one patient each were separated at the 3sd level in the discovery phase. Moreover, in one latent variable, the effect of neonatal birth weight was evident. The results strongly suggest that ICA, together with an interpretation derived from values of the "average member of the score structure", is generally applicable and has the potential to be included in the decision process in the NBS program.
The visual evaluation of data derived from screening and optimization experiments in the development of new analytical methods poses a considerable time investment and introduces the risk of subjectivity. This study presents a novel approach to processing such data, based on factor analysis of mixed data and hierarchical clustering - multivariate techniques implemented in the R programming language. The methodology is demonstrated in the early-stage screening and optimization of the chromatographic separation of 15 structurally diverse drugs that affect the central nervous system, using a custom R Language script. The presented explorative approach enabled the identification of key parameters affecting the separation and significantly reduced the time required to evaluate the comprehensive dataset from the screening experiments. Based on the data analysis results, the optimal combination of stationary phase and mobile phase composition was selected, considering retention, overall resolution, and peak shape of compounds. Additionally, compounds vulnerable to changes in selected chromatographic conditions were identified. As a complement to the presented R Language script, a web-based application ChromaFAMDeX has been developed to offer an intuitive interface that enhances the accessibility of the used statistical methods. Accompanying the publication, the R script and the link to the standalone application are provided, enabling replication and adaptation of the methodology.
Modulations of 11 prospective biochemical markers of impacts of aquatic pollutants in liver tissue of chub (Leuciscus cephalus), caught at several sampling sites of a river with various pollution types and rates, were matched against analytical data of concentrations of organochlorine compounds, polycyclic aromatic hydrocarbons (PAHs), and heavy metals. Multivariate principal component analysis (PCA) of the field data showed general patterns of biochemical responses to different types of pollutants and relationships among the biomarkers. Cytochrome P4501A-dependent 7-ethoxyresorufin O-deethylase (EROD) activity, inducible by 2,3,7,8-tetrachlorodibenzo-p-dioxin and structurally related planar compounds, was strongly enhanced in the more contaminated areas. Compared with polychlorinated aromatic hydrocarbons, PAHs did not contribute so significantly to EROD induction. Testosterone 6 beta- and 16 alpha-hydroxylase activities, as an expression of the cytochrome P4503A27, were slightly increased at several sites but were significantly decreased in samples from some heavily polluted areas. Recently, these activities have been suggested as potential biomarkers of exposure to contaminants that do not induce cytochrome P4501A. In this study, their inhibition or induction was not associated with a specific class of monitored contaminants, and selectivities of these modulations are still to be investigated. Similar modulations of the prospective biochemical indicators of oxidative stress, including microsomal glutathione S-transferase activity, cytosolic glutathione S-transferase with ethacrynic acid, and glutathione reductase, were demonstrated by PCA. The pattern of the modulations of the microsomal nicotinamide adenine dinucleotide phosphate (NADPH)-dependent lipid peroxidation in vitro differed from the responses of the rest of oxidative stress parameters at some sampling sites. Further biochemical markers of oxidative stress under study, including in vivo lipid peroxidation, in vitro production of reactive oxygen species, and the concentration of metallothioneins did not correlate well with the concentrations of the contaminants. Principal component analysis demonstrated that the EROD activity, glutathione-dependent enzymes, and Fe(II)-enhanced lipid peroxidation formed a suitable battery of biomarkers of exposure.
- MeSH
- chemické látky znečišťující vodu toxicita MeSH
- chlorované uhlovodíky toxicita MeSH
- Cyprinidae metabolismus MeSH
- cytochrom P-450 CYP1A1 biosyntéza metabolismus MeSH
- enzymová indukce MeSH
- játra účinky léků embryologie MeSH
- multivariační analýza MeSH
- peroxidace lipidů účinky léků MeSH
- polycyklické sloučeniny toxicita MeSH
- steroid-16-alfa-hydroxylasa MeSH
- těžké kovy toxicita MeSH
- zvířata MeSH
- Check Tag
- mužské pohlaví MeSH
- zvířata MeSH
- Publikační typ
- časopisecké články MeSH
- práce podpořená grantem MeSH
- Názvy látek
- chemické látky znečišťující vodu MeSH
- chlorované uhlovodíky MeSH
- cytochrom P-450 CYP1A1 MeSH
- polycyklické sloučeniny MeSH
- steroid-16-alfa-hydroxylasa MeSH
- těžké kovy MeSH
The authors present results of a comprehensive, mostly mathematical, solution of problems of the mechanism of breathing and ventilation. The need for a multivariant approach is based on the knowledge of disorders of the individual factors influencing ventilation. The authors are convinced that this approach means a useful contribution to the establishment of diagnosis and to economization of treatment.
- MeSH
- biologické modely * MeSH
- dospělí MeSH
- dýchání * MeSH
- faktorová analýza statistická MeSH
- lidé MeSH
- nemoci dýchací soustavy diagnóza MeSH
- plicní ventilace MeSH
- rezistence dýchacích cest MeSH
- usilovný výdechový objem MeSH
- vitální kapacita MeSH
- Check Tag
- dospělí MeSH
- lidé MeSH
- mužské pohlaví MeSH
- ženské pohlaví MeSH
- Publikační typ
- časopisecké články MeSH
Effects of processing and extraction solvents on antioxidant properties and other characteristics were evaluated for ten medicinal plant species originating from two different localities and two production years. A combination of spectroscopic and liquid chromatography techniques possessed data for multivariate statistics. Water, 50% (v/v) ethanol, and dimethyl sulfoxide (DMSO) were compared to select the most suitable solvent for the isolation of functional components from the frozen/dried medicinal plants. DMSO and 50% (v/v) ethanol were evaluated as more efficient for phenolic compounds and colorants extraction, while water was more useful for element extraction. Drying and extraction of herbs with 50% (v/v) ethanol was the most appropriate treatment to ensure a high yield of most compounds. The satisfactory differentiation of herbs (61.8-100%) confirmed the significant effect of the processing, geographical, and seasonal factors on target functional component concentrations. Total phenolic and total flavonoid compounds content, total antioxidant activity expressed as TAA, yellowness, chroma, and browning index were identified as the most important markers for medicinal plant differentiation.
- Klíčová slova
- geographical origin, medicinal plants, multi-experimental analysis, multivariate statistical analysis, processing and seasonal factor, solvent effect,
- MeSH
- antioxidancia chemie MeSH
- chromatografie kapalinová MeSH
- dimethylsulfoxid MeSH
- ethanol chemie MeSH
- fenoly chemie MeSH
- léčivé rostliny * chemie MeSH
- multivariační analýza MeSH
- roční období MeSH
- rostlinné extrakty chemie MeSH
- rozpouštědla chemie MeSH
- voda MeSH
- Publikační typ
- časopisecké články MeSH
- Názvy látek
- antioxidancia MeSH
- dimethylsulfoxid MeSH
- ethanol MeSH
- fenoly MeSH
- rostlinné extrakty MeSH
- rozpouštědla MeSH
- voda MeSH
