Differences among lipidomic profiles of healthy volunteers, obese people and three groups of cardiovascular disease (CVD) patients are investigated with the goal to differentiate individual groups based on the multivariate data analysis (MDA) of lipidomic data from plasma, erythrocytes and lipoprotein fractions of more than 50 subjects. Hydrophilic interaction liquid chromatography on ultrahigh-performance liquid chromatography (HILIC-UHPLC) column coupled with electrospray ionization mass spectrometry (ESI-MS) is used for the quantitation of four classes of polar lipids (phosphatidylethanolamines, phosphatidylcholines, sphingomyelins and lysophosphatidylcholines), normal-phase UHPLC-atmospheric pressure chemical ionization MS (NP-UHPLC/APCI-MS) is applied for the quantitation of five classes of nonpolar lipids (cholesteryl esters, triacylglycerols, sterols, 1,3-diacylglycerols and 1,2-diacylglycerols) and the potential of matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS) is tested for the fast screening of all lipids without a chromatographic separation. Obtained results are processed by unsupervised (principal component analysis) and supervised (orthogonal partial least squares) MDA approaches to highlight the largest differences among individual groups and to identify lipid molecules with the highest impact on the group differentiation.

• Klíčová slova
• Cardiovascular diseases, Lipidomics, Lipids, Lipoprotein fractions, Multivariate data analysis, UHPLC/MS,
• MeSH
• dospělí MeSH
• kardiovaskulární nemoci krev   MeSH
• kohortové studie MeSH
• lidé středního věku MeSH
• lidé MeSH
• lipidy krev   chemie   klasifikace   MeSH
• lipoproteiny krev   chemie   klasifikace   MeSH
• metoda nejmenších čtverců MeSH
• multivariační analýza MeSH
• obezita MeSH
• spektrometrie hmotnostní - ionizace laserem za účasti matrice metody   MeSH
• výpočetní biologie MeSH
• vysokoúčinná kapalinová chromatografie metody   MeSH
• Check Tag
• dospělí MeSH
• lidé středního věku MeSH
• lidé MeSH
• mužské pohlaví MeSH
• Publikační typ
• časopisecké články MeSH
• práce podpořená grantem MeSH
• Názvy látek
• lipidy MeSH
• lipoproteiny MeSH

CONTEXT: Mucoadhesive oral films, with their prolonged residence time at the site of application, offer a promising approach for protection of the oral lesion surface. The addition of sodium hyaluronate of different molecular weights as a second mucoadhesive polymer into the film matrix could positively influence the physico-mechanical and mucoadhesive properties of films. OBJECTIVE: The aim of this study was to investigate the formulation of a monolayered film matrix containing varying amounts of sodium hyaluronate and to test the properties of such matrices by applying different characterization methods. MATERIALS AND METHODS: Film matrix was composed of two mucoadhesive polymers, carmellose sodium and sodium hyaluronate, plasticized with glycerol. Resulting films were characterized with regard to their viscosity and physico-mechanical properties. RESULTS AND DISCUSSION: Multivariate data analysis was employed to evaluate the influence of varying amounts of mucoadhesive polymers on the main mucoadhesive oral films' properties. The lower content of sodium hyaluronate caused improvements in mechanical properties and residence time on the artificial oral mucosa, both of which are the main characteristics that determine the quality of the final product. CONCLUSIONS: The best results were obtained by samples containing carmellose sodium with a small amount of sodium hyaluronate (about 0.5% in casting dispersion).

• Klíčová slova
• Carmellose sodium, mucoadhesive oral films, multivariate data analysis, physico-mechanical properties, sodium hyaluronate, solvent casting method,
• MeSH
• adheziva chemie   metabolismus   MeSH
• adhezivita MeSH
• glycerol chemie   metabolismus   MeSH
• kyselina hyaluronová chemie   metabolismus   MeSH
• lékové transportní systémy metody   MeSH
• lidé MeSH
• multivariační analýza MeSH
• orální absorpce MeSH
• pevnost v tahu MeSH
• polymery MeSH
• sodná sůl karboxymethylcelulosy chemie   metabolismus   MeSH
• ústní sliznice metabolismus   MeSH
• uvolňování léčiv MeSH
• viskozita MeSH
• změkčovadla chemie   metabolismus   MeSH
• Check Tag
• lidé MeSH
• Publikační typ
• časopisecké články MeSH
• Názvy látek
• adheziva MeSH
• glycerol MeSH
• kyselina hyaluronová MeSH
• polymery MeSH
• sodná sůl karboxymethylcelulosy MeSH
• změkčovadla MeSH

The characterization of differences among polar lipid classes in tumors and surrounding normal tissues of 20 kidney cancer patients is performed by hydrophilic interaction liquid chromatography (HILIC) coupled to electrospray ionization mass spectrometry (ESI-MS). The detailed analysis of identified lipid classes using relative abundances of characteristic ions in negative- and positive-ion modes is used for the determination of more than 120 individual lipid species containing attached fatty acyls of different chain length and double bond number. Lipid species are described using relative abundances, providing a better visualization of lipidomic differences between tumor and normal tissues. The multivariate data analysis methods using unsupervised principal component analysis (PCA) and supervised orthogonal partial least square (OPLS) are used for the characterization of statistically significant differences in identified lipid species. Ten most significant up- and down-regulated lipids in OPLS score plots are also displayed by box plots. A notable increase of relative abundances of lipids containing four and more double bonds is detected in tumor compared to normal tissues.

• Klíčová slova
• Glycerophospholipids, HILIC-HPLC/ESI–MS, Kidney cancer, Lipidomics, Multivariate data analysis,
• MeSH
• glycerofosfolipidy MeSH
• hmotnostní spektrometrie s elektrosprejovou ionizací metody   MeSH
• hydrofobní a hydrofilní interakce MeSH
• ledviny chemie   metabolismus   MeSH
• lidé MeSH
• lipidy analýza   MeSH
• multivariační analýza MeSH
• nádory ledvin chemie   metabolismus   MeSH
• výpočetní biologie MeSH
• vysokoúčinná kapalinová chromatografie metody   MeSH
• Check Tag
• lidé MeSH
• Publikační typ
• časopisecké články MeSH
• práce podpořená grantem MeSH
• Názvy látek
• glycerofosfolipidy MeSH
• lipidy MeSH

• MeSH
• analýza rozptylu metody   MeSH
• časové faktory MeSH
• Publikační typ
• časopisecké články MeSH

INTRODUCTION: Polysomnography (PSG) is one of the most important noninvasive methods for studying maturation of the child brain. Sleep in infants is significantly different from sleep in adults. This paper addresses the problem of computer analysis of neonatal polygraphic signals. METHODS: We applied methods designed for differentiating three important neonatal behavioral states: quiet sleep, active sleep, and wakefulness. The proportion of these states is a significant indicator of the maturity of the newborn brain in clinical practice. In this study, we used data provided by the Institute for Care of Mother and Child, Prague (12 newborn infants of similar postconceptional age). The data were scored by an experienced physician to four states (wake, quiet sleep, active sleep, movement artifact). For accurate classification, it was necessary to determine the most informative features. We used a method based on power spectral density (PSD) applied to each EEG channel. We also used features derived from electrooculogram (EOG), electromyogram (EMG), ECG, and respiration [pneumogram (PNG)] signals. The most informative feature was the measure of regularity of respiration from the PNG signal. We designed an algorithm for interpreting these characteristics. This algorithm was based on Markov models. RESULTS: The results of automatic detection of sleep states were compared to the "sleep profiles" determined visually. We evaluated both the success rate and the true positive rate of the classification, and statistically significant agreement of the two scorings was found. Two variants, for learning and for testing, were applied, namely learning from the data of all 12 newborns and tenfold cross-validation, and learning from the data of 11 newborns and testing on the data from the 12th newborn. We utilized information obtained from several biological signals (EEG, ECG, PNG, EMG, EOG) for our final classification. We reached the final success rate of 82.5%. The true positive rate was 81.8% and the false positive rate was 6.1%. DISCUSSION: The most important step in the whole process is feature extraction and feature selection. In this process, we used visualization as an additional tool that helped us to decide which features to select. Proper selection of features may significantly influence the success rate of the classification. We made a visual comparison of the computed features with the manual scoring provided by the expert. A hidden Markov model was used for classification. The advantage of this model is that it determines the future behavior of the process by its present state. In this way, it preserves information about temporal development.

• MeSH
• algoritmy MeSH
• analýza hlavních komponent MeSH
• dýchání MeSH
• elektroencefalografie MeSH
• elektromyografie MeSH
• elektrookulografie MeSH
• Fourierova analýza MeSH
• lidé MeSH
• Markovovy řetězce MeSH
• mozek růst a vývoj   MeSH
• novorozenec MeSH
• počítačové zpracování signálu * MeSH
• pohyby očí MeSH
• polysomnografie * MeSH
• porod v termínu fyziologie   MeSH
• reprodukovatelnost výsledků MeSH
• rozdělení chí kvadrát MeSH
• srdeční frekvence MeSH
• stadia spánku fyziologie   MeSH
• umělá inteligence MeSH
• Check Tag
• lidé MeSH
• novorozenec MeSH
• Publikační typ
• časopisecké články MeSH
• práce podpořená grantem MeSH

Mucoadhesive films represent the most developed medical form of buccal application. Despite the intense focus on buccal film-based systems, there are no standardized methods for their evaluation, which limits the possibility of comparison of obtained data and evaluation of the significance of influence of formulation and process variables on properties of resulting films. The used principal component analysis, together with a partial least squares regression provided a unique insight into the effects of in vitro parameters of mucoadhesive buccal films on their in vivo properties and into interdependencies among the studied variables. In the present study eight various mucoadhesive buccal films based on mucoadhesive polymers (carmellose, polyethylene oxide) were prepared using a solvent casting method or a method of impregnation, respectively. An ethylcellulose or hydrophobic blend of white beeswax and white petrolatum were used as a backing layer. The addition of polyethylene oxide prolonged the in vivo film residence time (from 53.24±5.38-74.18±5.13 min to 71.05±3.15-98.12±1.75 min), and even more when combined with an ethylcellulose backing layer (98.12±1.75 min) and also improved the film's appearance. Tested non-woven textile shortened the in vivo film residence time (from 74.18±5.13-98.12±1.75 min to 53.24±5.38-81.00±8.47 min) and generally worsened the film's appearance. Mucoadhesive buccal films with a hydrophobic backing layer were associated with increased frequency of adverse effects.

• Klíčová slova
• Backing layer, Carmellose, In vitro testing, In vivo evaluation, Method of impregnation, Mucoadhesive buccal films, Multivariate data analysis, Non-woven textile, Residence time, Solvent casting method,
• MeSH
• adheziva aplikace a dávkování   chemie   metabolismus   MeSH
• adhezivita účinky léků   MeSH
• aplikace bukální MeSH
• dospělí MeSH
• farmaceutická chemie MeSH
• lidé středního věku MeSH
• lidé MeSH
• mladý dospělý MeSH
• multivariační analýza MeSH
• senioři nad 80 let MeSH
• senioři MeSH
• sodná sůl karboxymethylcelulosy aplikace a dávkování   chemie   metabolismus   MeSH
• ústní sliznice účinky léků   metabolismus   MeSH
• Check Tag
• dospělí MeSH
• lidé středního věku MeSH
• lidé MeSH
• mladý dospělý MeSH
• mužské pohlaví MeSH
• senioři nad 80 let MeSH
• senioři MeSH
• ženské pohlaví MeSH
• Publikační typ
• časopisecké články MeSH
• práce podpořená grantem MeSH
• Názvy látek
• adheziva MeSH
• sodná sůl karboxymethylcelulosy 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

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

Saffron is one of the oldest and most expensive spices, which is often target of fraudulent activities. In this research, a new strategy of saffron authentication based on metabolic fingerprinting was developed. In the first phase, a solid liquid extraction procedure was optimized, the main aim was to isolate as maximal representation of small molecules contained in saffron as possible. In the second step, a detection method based on liquid chromatography coupled with high-resolution mass spectrometry was developed. Initially, principal component analysis (PCA) revealed clear differences between saffron cultivated and packaged in Spain, protected designation of origin (PDO), and saffron packaged in Spain of unknown origin, labeled Spanish saffron. Afterwards, orthogonal partial least square discriminant analysis (OPLS-DA) was favorably used to discriminate between Spanish saffron. The tentative identification of markers showed glycerophospholipids and their oxidized lipids were significant markers according to their origin.

• Klíčová slova
• Authenticity, Chemometrics, Metabolic fingerprinting, Saffron, Traceability, UHPLC-QTOF,
• MeSH
• analýza hlavních komponent MeSH
• analýza potravin přístrojové vybavení   metody   MeSH
• Crocus chemie   metabolismus   MeSH
• diskriminační analýza MeSH
• extrakce na pevné fázi MeSH
• koření * analýza   normy   MeSH
• metabolom MeSH
• metoda nejmenších čtverců MeSH
• multivariační analýza MeSH
• tandemová hmotnostní spektrometrie metody   MeSH
• vysokoúčinná kapalinová chromatografie metody   MeSH
• Publikační typ
• časopisecké články MeSH
• práce podpořená grantem MeSH
• Geografické názvy
• Španělsko MeSH

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.

• Klíčová slova
• Factor analysis of mixed data, Hierarchical clustering, Liquid chromatography, Optimization, R Language,
• MeSH
• chromatografie kapalinová metody   MeSH
• multivariační analýza MeSH
• programovací jazyk * MeSH
• software * MeSH
• vysokoúčinná kapalinová chromatografie metody   MeSH
• Publikační typ
• časopisecké články MeSH