Łukasz Komsta | Medical University of Lublin (original) (raw)

Papers by Łukasz Komsta

Research paper thumbnail of High dynamic range in videodensitometry—a comparative study to classic videoscanning on Gentiana extracts

JPC – Journal of Planar Chromatography – Modern TLC

The advantages of high dynamic range (HDR) imaging in videodensitometry are presented and discuss... more The advantages of high dynamic range (HDR) imaging in videodensitometry are presented and discussed on the example of Gentiana extract thin-layer fingerprints visualized under 254 nm. An inexpensive microscope camera, together with security surveillance lens, mounted instead of original camera on videodensitometry chamber, allows to grab HDR images with high tonal range using Python scripts and OpenCL library. HDR imaging preserves linearity in whole tonal range and does not destroy details in the brightest and darkest plate regions, so it can be seen as a good alternative to classical videodensitometry. Moreover, the tonemapping of HDR images can be used to present a plate photograph with enhanced visibility of weak spots and other details. Principal component analysis done on nine classic exposures and HDR image proves that HDR image contains the highest amount of extracted information from the thin-layer chromatographic plate.

Research paper thumbnail of Simultaneous component analysis as an interesting preliminary data analysis method in GC-MS – An example of headspace screening of Polish grasses

Acta Chromatographica

70 species of grasses family (Poaceae), coming from genera: Agrostis, Alopecurus, Anthoxanthum, A... more 70 species of grasses family (Poaceae), coming from genera: Agrostis, Alopecurus, Anthoxanthum, Apera, Arrhenatherum, Avena, Brachypodium, Briza, Bromus, Calamagrostis, Corynephorus, Cynosurus, Dactylis, Danthonia, Deschampsia, Digitaria, Echinochloa, Elymus, Eragrostis, Festuca, Glyceria, Helictotrichon, Hierochloe, Holcus, Hordeum, Koeleria, Leymus, Lolium, Milium, Molinia, Nardus, Panicum, Phalaris, Phleum, Phragmites, Poa, Saccharum and Setaria, collected mostly from natural stands in Poland during 2020 season, were subjected to GC-MS fingerprinting of headspace volatile fraction above dried material. Obtained mass spectrometry data were analyzed by means of principal component analysis (PCA) and hierarchical cluster analysis (HCA). Five species: Glyceria maxima (Hartm.) Holmb., Lolium multiflorum Lam., Hordeum jubatum L., Bromus tectorum L. and Bromus secalinus L. were identified as outliers, which is consistent with our earlier analysis by thin layer chromatography. These spec...

Research paper thumbnail of Random forest models of the retention constants in the thin layer chromatography

arXiv (Cornell University), Jun 16, 2011

In the current study we examine an application of the machine learning methods to model the reten... more In the current study we examine an application of the machine learning methods to model the retention constants in the thin layer chromatography (TLC). This problem can be described with hundreds or even thousands of descriptors relevant to various molecular properties, most of them redundant and not relevant for the retention constant prediction. Hence we employed feature selection to significantly reduce the number of attributes. Additionally we have tested application of the bagging procedure to the feature selection. The random forest regression models were built using selected variables. The resulting models have better correlation with the experimental data than the reference models obtained with linear regression. The cross-validation confirms robustness of the models.

Research paper thumbnail of The 42nd Symposium Chromatographic Methods of Investigating Organic Compounds : Book of abstracts

The 42nd Symposium Chromatographic Methods of Investigating Organic Compounds : Book of abstracts... more The 42nd Symposium Chromatographic Methods of Investigating Organic Compounds : Book of abstracts. June 4-7, 2019, Szczyrk, Polan

Research paper thumbnail of Data fusion from several densitometric modes in fingerprinting of 70 grass species

JPC – Journal of Planar Chromatography – Modern TLC

Research paper thumbnail of Maternal Separation Alters Ethanol Drinking and Reversal Learning Processes in Adolescent Rats: The Impact of Sex and Glycine Transporter Type 1 (GlyT1) Inhibitor

International Journal of Molecular Sciences

Adverse early life experiences are associated with an enhanced risk for mental and physical healt... more Adverse early life experiences are associated with an enhanced risk for mental and physical health problems, including substance abuse. Despite clinical evidence, the mechanisms underlying these relationships are not fully understood. Maternal separation (MS) is a commonly used animal model of early neglect. The aim of the current study is to determine whether the N-methyl-D-aspartate receptor (NMDAR)/glycine sites are involved in vulnerability to alcohol consumption (two-bottle choice paradigm) and reversal learning deficits (Barnes maze task) in adolescent rats subjected to the MS procedure and whether these effects are sex dependent. By using ELISA, we evaluated MS-induced changes in the NMDAR subunits (GluN1, GluN2A, GluN2B) expression, especially in the glycine-binding subunit, GluN1, in the prefrontal cortex (PFC) and ventral striatum (vSTR) of male/female rats. Next, we investigated whether Org 24598, a glycine transporter 1 (GlyT1) inhibitor, was able to modify ethanol drink...

Research paper thumbnail of Rewizja matematyczna siatki geobotanicznej ATPOL – propozycja algorytmów konwersji współrzędnych

Agronomy Science, 2016

Artykuł przedstawia aktualnie sygnalizowane wątpliwości dotyczące korzystania z siatki geobotanic... more Artykuł przedstawia aktualnie sygnalizowane wątpliwości dotyczące korzystania z siatki geobotanicznej ATPOL, w szczególności brak jasno zdefiniowanego algorytmu przeliczania współrzędnych geograficznych na pole siatki. Zaprezentowano wyniki analiz matematycznych oryginalnej tabeli współrzędnych. Z analiz wynika, że siatka ATPOL zbudowana jest z kwadratów wykreślonych na mapie o odwzorowaniu stożkowym. Wyprowadzono i podano zunifikowane sposoby konwersji pomiędzy współrzędnymi geograficznymi i siatką ATPOL wraz z prostą implementacją w języku R. Wyniki tej analizy i podany algorytm pozwalają na proste i jednoznaczne korzystanie z systemu ATPOL oraz dodanie tej siatki do dowolnego oprogramowania komputerowego.

Research paper thumbnail of Random forest models of the retention constants in

In the current study we examine an application of the machine learning methods to model the reten... more In the current study we examine an application of the machine learning methods to model the retention constants in the thin layer chromatography (TLC). This problem can be described with hundreds or even thousands of descriptors relevant to various molecular properties, most of them redundant and not relevant for the retention constant prediction. Hence we employed feature selection to significantly reduce the number of attributes. Additionally we have tested application of the bagging procedure to the feature selection. The random forest regression models were built using selected variables. The resulting models have better correlation with the experimental data than the reference models obtained with linear regression. The cross-validation confirms robustness of the models.

Research paper thumbnail of M; Chemometric approach to selectivity in TLC with densitometric detection

A recent study showed that spectral correlation cannot be consid-ered as a reliable method for sp... more A recent study showed that spectral correlation cannot be consid-ered as a reliable method for spot purity of thin-layer chromatog-raphy (TLC). The current paper discusses limitations of possible chemometric techniques performed on diode-array detection or multiwavelength densitograms of spots. The primary difference between high-performance liquid chromatography and TLC is the nonlinearity of the detector response. The discussion is based on two examples: a spot of decomposed aspirin and sixteen spots with different concentrations and contaminations of ciprofibrate and clofibric acid. It is concluded that only visual inspection of principal component analysis (PCA) scores can detect inhomogeneity in the cases of nonlinearity, spectral similarity and high overlap. The objective values and other methods can be affected by these phe-nomena and detect nonlinear artifacts as other compounds, or can be insensitive to a second compound with similar spectra. Therefore, PCA analysis of the ...

Research paper thumbnail of HPLC Gradient Retention of Tryptophan and its Metabolites on Three Stationary Phases in Context of Lipophilicity Assessment

Journal of Chromatographic Science, 2020

This paper is a continuation of lipophilicity research on 14 compounds (tryptophan, kynurenine pa... more This paper is a continuation of lipophilicity research on 14 compounds (tryptophan, kynurenine pathway products, auxin pathway products, serotonin pathway products, tryptamine, as well as two synthetic auxin analogs): indole-2-acetic acid sodium salt (IAA), serotonin, 5-hydroxy-L-tryptophan, tryptamine, L-tryptophan, L-kynurenine (KYN), kynurenic acid (KYA), 3-hydroxy-DL-kynurenine, naphtyl-1-acetamide, indole-3-propionic acid (IPA), naphthalene-1-acetic acid (NAA), indole-3-butyric acid (IBA), indole-3-pyruvic acid (IPV), as well as melatonin. They were chromatographed in high performance liquid chromatography gradient conditions on tree stationary phases (C18, CN, DIOL) using three modifiers on each phase (methanol, acetonitrile and acetone). The resulting retention data was correlated with computational lipophilicity indices. Six compounds were proven to be ionized in neutral pH physiological conditions (IAA, KYA, IPA, NAA, IBA and IPV) and they were rechromatographed with acidic...

Research paper thumbnail of Being uncertain in thin layer chromatography—Some thoughts about latent details in the retention estimation

Journal of Liquid Chromatography & Related Technologies, 2018

This paper deals with some important (but often neglected) details about the uncertainty of reten... more This paper deals with some important (but often neglected) details about the uncertainty of retention measurement in thin layer chromatography, the propagation of uncertainty during computing simple and more complex values from the retention data, ending in influence of the retention uncertainty onto the regression estimates during extrapolation and lipophilicity estimation. Theoretical considerations are tested on data from previous study. It can be concluded that when TLC spots are broad and the retention uncertainty exceeds about 0.02 of R F value, the uncertainty should be taken into the account in further computations.

Research paper thumbnail of Being Uncertain in Chromatographic Calibration—Some Unobvious Details in Experimental Design

Molecules, 2021

This is an introductory tutorial and review about the uncertainty problem in chromatographic cali... more This is an introductory tutorial and review about the uncertainty problem in chromatographic calibration. It emphasizes some unobvious, but important details influencing errors in the calibration curve estimation, uncertainty in prediction, as well as the connections and dependences between them, all from various perspectives of uncertainty measurement. Nonuniform D-optimal designs coming from Fedorov theorem are computed and presented. As an example, all possible designs of 24 calibration samples (3–8, 4–6, 6–4, 8–3 and 12–2, both uniform and D-optimal) are compared in context of many optimality criteria. It can be concluded that there are only two independent (orthogonal, but slightly complex) trends in optimality of these designs. The conclusions are important, as the uniform designs with many concentrations are not the best choices, contrary to some intuitive perception. Nonuniform designs are visibly better alternative in most calibration cases.

Research paper thumbnail of HPLC Fingerprint Analysis with the Antioxidant and Cytotoxic Activities of Selected Lichens Combined with the Chemometric Calculations

Molecules, 2020

The aim of this study was to evaluate the ability of multivariate techniques to predict antioxida... more The aim of this study was to evaluate the ability of multivariate techniques to predict antioxidant and cytotoxic activity of the selected lichens from the chromatographic data. A simple and reproducible HPLC-DAD technique has been used to obtain the chromatographic fingerprint profiles. Reversed phase high performance liquid chromatography (RP-HPLC) linear gradient system with methanol, water and phosphoric acid (V) (pH 2.3) as the mobile phase was used (50 min). Principal Component Analysis (PCA) has been applied to the evaluation of the phytochemical similarity between studied samples, especially between the same species collected in various places of Poland (Cetraria islandica (L.) Ach., CI, Cladina mitis Sandst., CM, Hypogymnia physodes (L.) Nyl., HP). The ability to scavenge free radicals was evaluated using 2,2-diphenyl-1-picrylhydrazyl (DPPH) and ferric reducing antioxidant power (FRAP) methods and the total phenolic content was determined by Folin-Ciocalteu (F-C) test. In t...

Research paper thumbnail of Aversive Learning Deficits and Depressive-Like Behaviors Are Accompanied by an Increase in Oxidative Stress in a Rat Model of Fetal Alcohol Spectrum Disorders: The Protective Effect of Rapamycin

International Journal of Molecular Sciences, 2021

Fetal alcohol spectrum disorders (FASDs) are one of the most common consequences of ethanol expos... more Fetal alcohol spectrum disorders (FASDs) are one of the most common consequences of ethanol exposure during pregnancy. In adulthood, these disorders can be manifested by learning and memory deficits and depressive-like behavior. Ethanol-induced oxidative stress may be one of the factors that induces FASD development. The mammalian target of the Rapamycin (mTOR) signaling pathway that acts via two distinct multiprotein complexes, mTORC1 and mTORC2, can affect oxidative stress. We investigated whether mTOR-dependent or mTOR-independent mechanisms are engaged in this phenomenon. Thus, Rapamycin—a selective inhibitor of mTORC1, Torin-2—a non-selective mTORC1/mTORC2 inhibitor, and FK-506—a drug that impacts oxidative stress in an mTOR-independent manner were used. Behavioral tests were performed in adult (PND60-65) rats using a passive avoidance (PA) task (aversive learning and memory) and forced swimming test (FST) (depressive-like behaviors). In addition, the biochemical parameters of ...

Research paper thumbnail of Dysregulation of microRNA Modulatory Network in Abdominal Aortic Aneurysm

Journal of Clinical Medicine, 2020

Abdominal artery aneurysm (AAA) refers to abdominal aortic dilatation of 3 cm or greater. AAA is ... more Abdominal artery aneurysm (AAA) refers to abdominal aortic dilatation of 3 cm or greater. AAA is frequently underdiagnosed due to often asymptomatic character of the disease, leading to elevated mortality due to aneurysm rupture. MiRNA constitute a pool of small RNAs controlling gene expression and is involved in many pathologic conditions in human. Targeted panel detecting altered expression of miRNA and genes involved in AAA would improve early diagnosis of this disease. In the presented study, we selected and analyzed miRNA and gene expression signatures in AAA patients. Next, generation sequencing was applied to obtain miRNA and gene-wide expression profiles from peripheral blood mononuclear cells in individuals with AAA and healthy controls. Differential expression analysis was performed using DESeq2 and uninformative variable elimination by partial least squares (UVE-PLS) methods. A total of 31 miRNAs and 51 genes were selected as the most promising biomarkers of AAA. Receiver...

Research paper thumbnail of Estimation of the lipophilicity of purine-2,6-dione-based TRPA1 antagonists and PDE4/7 inhibitors with analgesic activity

Bioorganic & Medicinal Chemistry Letters, 2021

This is a PDF file of an article that has undergone enhancements after acceptance, such as the ad... more This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.

Research paper thumbnail of Phenolic Composition and Skin-related Properties of the Aerial Parts Extract of Different Hemerocallis Cultivars

Antioxidants, 2020

Hemerocallis plants are important vegetables with nutritional and health value, especially in eas... more Hemerocallis plants are important vegetables with nutritional and health value, especially in eastern Asia, where they have been used as medicines to cure disease such as depression and inflammation for thousands of years. The present study concerns the determination of flavonoids and phenolic acids, as well as antioxidant, anti-collagenase, anti-elastase, anti-tyrosinase and antimicrobial properties of taxa cultivated in Poland. For chemical composition estimation, LC-ESI-MS/MS analysis and spectrophotometric assays were performed. The results show the presence of sixteen compounds in all analyzed species. Among the investigated cultivars, it was found that H. “Chicago Apache” and H. fulva var. kwanso have the highest total phenolic acid and flavonoid content. The most abundant compounds in all analyzed extracts were chlorogenic acid (209.8 to 1010.0 µg/g of DE) and quercetin-3-O-rutinoside (114.7 to 1049.7 µg/g of DE). The studied extracts exhibited moderate to high skin-related a...

Research paper thumbnail of The Influence of Nasturtium officinale R. Br. Agar and Agitated Microshoot Culture Media on Glucosinolate and Phenolic Acid Production, and Antioxidant Activity

Biomolecules, 2020

This paper presents an optimization of conditions for microshoot cultures of Nasturtium officinal... more This paper presents an optimization of conditions for microshoot cultures of Nasturtium officinale R. Br. (watercress). Variants of the Murashige and Skoog (MS) medium containing different plant growth regulators (PGRs): cytokinins—BA (6-benzyladenine), 2iP (6-γ,γ-dimethylallylaminopurine), KIN (kinetin), Zea (zeatin), and auxins—IAA (3-indoleacetic acid), IBA (indole-3-butyric acid), 2,4-d (2,4-dichlorophenoxyacetic acid), IPA (indole-3-pyruvic acid), NAA (naphthalene-1-acetic acid), total 27 MS variants, were tested in agar and agitated cultures. Growth cycles were tested for 10, 20, or 30 days in the agar cultures, and 10 or 20 days in the agitated cultures. Glucosinolate and phenolic acid production, total phenolic content and antioxidant potential were evaluated. The total amounts of glucosinolates ranged from 100.23 to 194.77 mg/100 g dry weight of biomass (DW) in agar cultures, and from 78.09 to 182.80 mg/100 g DW in agitated cultures. The total phenolic acid content varied f...

Research paper thumbnail of Correction: Koch, W., et al. Black Tea Samples Origin Discrimination Using Analytical Investigations of Secondary Metabolites, Antiradical Scavenging Activity and Chemometric Approach. Molecules 2018, 23, 513

Molecules, 2018

The authors wish to make the following corrections to their paper [...]

Research paper thumbnail of Dysregulations of MicroRNA and Gene Expression in Chronic Venous Disease

Journal of Clinical Medicine, 2020

Chronic venous disease (CVD) is a vascular disease of lower limbs with high prevalence worldwide.... more Chronic venous disease (CVD) is a vascular disease of lower limbs with high prevalence worldwide. Pathologic features include varicose veins, venous valves dysfunction and skin ulceration resulting from dysfunction of cell proliferation, apoptosis and angiogenesis. These processes are partly regulated by microRNA (miRNA)-dependent modulation of gene expression, pointing to miRNA as a potentially important target in diagnosis and therapy of CVD progression. The aim of the study was to analyze alterations of miRNA and gene expression in CVD, as well as to identify miRNA-mediated changes in gene expression and their potential link to CVD development. Using next generation sequencing, miRNA and gene expression profiles in peripheral blood mononuclear cells of subjects with CVD in relation to healthy controls were studied. Thirty-one miRNAs and 62 genes were recognized as potential biomarkers of CVD using DESeq2, Uninformative Variable Elimination by Partial Least Squares (UVE-PLS) and R...

Research paper thumbnail of High dynamic range in videodensitometry—a comparative study to classic videoscanning on Gentiana extracts

JPC – Journal of Planar Chromatography – Modern TLC

The advantages of high dynamic range (HDR) imaging in videodensitometry are presented and discuss... more The advantages of high dynamic range (HDR) imaging in videodensitometry are presented and discussed on the example of Gentiana extract thin-layer fingerprints visualized under 254 nm. An inexpensive microscope camera, together with security surveillance lens, mounted instead of original camera on videodensitometry chamber, allows to grab HDR images with high tonal range using Python scripts and OpenCL library. HDR imaging preserves linearity in whole tonal range and does not destroy details in the brightest and darkest plate regions, so it can be seen as a good alternative to classical videodensitometry. Moreover, the tonemapping of HDR images can be used to present a plate photograph with enhanced visibility of weak spots and other details. Principal component analysis done on nine classic exposures and HDR image proves that HDR image contains the highest amount of extracted information from the thin-layer chromatographic plate.

Research paper thumbnail of Simultaneous component analysis as an interesting preliminary data analysis method in GC-MS – An example of headspace screening of Polish grasses

Acta Chromatographica

70 species of grasses family (Poaceae), coming from genera: Agrostis, Alopecurus, Anthoxanthum, A... more 70 species of grasses family (Poaceae), coming from genera: Agrostis, Alopecurus, Anthoxanthum, Apera, Arrhenatherum, Avena, Brachypodium, Briza, Bromus, Calamagrostis, Corynephorus, Cynosurus, Dactylis, Danthonia, Deschampsia, Digitaria, Echinochloa, Elymus, Eragrostis, Festuca, Glyceria, Helictotrichon, Hierochloe, Holcus, Hordeum, Koeleria, Leymus, Lolium, Milium, Molinia, Nardus, Panicum, Phalaris, Phleum, Phragmites, Poa, Saccharum and Setaria, collected mostly from natural stands in Poland during 2020 season, were subjected to GC-MS fingerprinting of headspace volatile fraction above dried material. Obtained mass spectrometry data were analyzed by means of principal component analysis (PCA) and hierarchical cluster analysis (HCA). Five species: Glyceria maxima (Hartm.) Holmb., Lolium multiflorum Lam., Hordeum jubatum L., Bromus tectorum L. and Bromus secalinus L. were identified as outliers, which is consistent with our earlier analysis by thin layer chromatography. These spec...

Research paper thumbnail of Random forest models of the retention constants in the thin layer chromatography

arXiv (Cornell University), Jun 16, 2011

In the current study we examine an application of the machine learning methods to model the reten... more In the current study we examine an application of the machine learning methods to model the retention constants in the thin layer chromatography (TLC). This problem can be described with hundreds or even thousands of descriptors relevant to various molecular properties, most of them redundant and not relevant for the retention constant prediction. Hence we employed feature selection to significantly reduce the number of attributes. Additionally we have tested application of the bagging procedure to the feature selection. The random forest regression models were built using selected variables. The resulting models have better correlation with the experimental data than the reference models obtained with linear regression. The cross-validation confirms robustness of the models.

Research paper thumbnail of The 42nd Symposium Chromatographic Methods of Investigating Organic Compounds : Book of abstracts

The 42nd Symposium Chromatographic Methods of Investigating Organic Compounds : Book of abstracts... more The 42nd Symposium Chromatographic Methods of Investigating Organic Compounds : Book of abstracts. June 4-7, 2019, Szczyrk, Polan

Research paper thumbnail of Data fusion from several densitometric modes in fingerprinting of 70 grass species

JPC – Journal of Planar Chromatography – Modern TLC

Research paper thumbnail of Maternal Separation Alters Ethanol Drinking and Reversal Learning Processes in Adolescent Rats: The Impact of Sex and Glycine Transporter Type 1 (GlyT1) Inhibitor

International Journal of Molecular Sciences

Adverse early life experiences are associated with an enhanced risk for mental and physical healt... more Adverse early life experiences are associated with an enhanced risk for mental and physical health problems, including substance abuse. Despite clinical evidence, the mechanisms underlying these relationships are not fully understood. Maternal separation (MS) is a commonly used animal model of early neglect. The aim of the current study is to determine whether the N-methyl-D-aspartate receptor (NMDAR)/glycine sites are involved in vulnerability to alcohol consumption (two-bottle choice paradigm) and reversal learning deficits (Barnes maze task) in adolescent rats subjected to the MS procedure and whether these effects are sex dependent. By using ELISA, we evaluated MS-induced changes in the NMDAR subunits (GluN1, GluN2A, GluN2B) expression, especially in the glycine-binding subunit, GluN1, in the prefrontal cortex (PFC) and ventral striatum (vSTR) of male/female rats. Next, we investigated whether Org 24598, a glycine transporter 1 (GlyT1) inhibitor, was able to modify ethanol drink...

Research paper thumbnail of Rewizja matematyczna siatki geobotanicznej ATPOL – propozycja algorytmów konwersji współrzędnych

Agronomy Science, 2016

Artykuł przedstawia aktualnie sygnalizowane wątpliwości dotyczące korzystania z siatki geobotanic... more Artykuł przedstawia aktualnie sygnalizowane wątpliwości dotyczące korzystania z siatki geobotanicznej ATPOL, w szczególności brak jasno zdefiniowanego algorytmu przeliczania współrzędnych geograficznych na pole siatki. Zaprezentowano wyniki analiz matematycznych oryginalnej tabeli współrzędnych. Z analiz wynika, że siatka ATPOL zbudowana jest z kwadratów wykreślonych na mapie o odwzorowaniu stożkowym. Wyprowadzono i podano zunifikowane sposoby konwersji pomiędzy współrzędnymi geograficznymi i siatką ATPOL wraz z prostą implementacją w języku R. Wyniki tej analizy i podany algorytm pozwalają na proste i jednoznaczne korzystanie z systemu ATPOL oraz dodanie tej siatki do dowolnego oprogramowania komputerowego.

Research paper thumbnail of Random forest models of the retention constants in

In the current study we examine an application of the machine learning methods to model the reten... more In the current study we examine an application of the machine learning methods to model the retention constants in the thin layer chromatography (TLC). This problem can be described with hundreds or even thousands of descriptors relevant to various molecular properties, most of them redundant and not relevant for the retention constant prediction. Hence we employed feature selection to significantly reduce the number of attributes. Additionally we have tested application of the bagging procedure to the feature selection. The random forest regression models were built using selected variables. The resulting models have better correlation with the experimental data than the reference models obtained with linear regression. The cross-validation confirms robustness of the models.

Research paper thumbnail of M; Chemometric approach to selectivity in TLC with densitometric detection

A recent study showed that spectral correlation cannot be consid-ered as a reliable method for sp... more A recent study showed that spectral correlation cannot be consid-ered as a reliable method for spot purity of thin-layer chromatog-raphy (TLC). The current paper discusses limitations of possible chemometric techniques performed on diode-array detection or multiwavelength densitograms of spots. The primary difference between high-performance liquid chromatography and TLC is the nonlinearity of the detector response. The discussion is based on two examples: a spot of decomposed aspirin and sixteen spots with different concentrations and contaminations of ciprofibrate and clofibric acid. It is concluded that only visual inspection of principal component analysis (PCA) scores can detect inhomogeneity in the cases of nonlinearity, spectral similarity and high overlap. The objective values and other methods can be affected by these phe-nomena and detect nonlinear artifacts as other compounds, or can be insensitive to a second compound with similar spectra. Therefore, PCA analysis of the ...

Research paper thumbnail of HPLC Gradient Retention of Tryptophan and its Metabolites on Three Stationary Phases in Context of Lipophilicity Assessment

Journal of Chromatographic Science, 2020

This paper is a continuation of lipophilicity research on 14 compounds (tryptophan, kynurenine pa... more This paper is a continuation of lipophilicity research on 14 compounds (tryptophan, kynurenine pathway products, auxin pathway products, serotonin pathway products, tryptamine, as well as two synthetic auxin analogs): indole-2-acetic acid sodium salt (IAA), serotonin, 5-hydroxy-L-tryptophan, tryptamine, L-tryptophan, L-kynurenine (KYN), kynurenic acid (KYA), 3-hydroxy-DL-kynurenine, naphtyl-1-acetamide, indole-3-propionic acid (IPA), naphthalene-1-acetic acid (NAA), indole-3-butyric acid (IBA), indole-3-pyruvic acid (IPV), as well as melatonin. They were chromatographed in high performance liquid chromatography gradient conditions on tree stationary phases (C18, CN, DIOL) using three modifiers on each phase (methanol, acetonitrile and acetone). The resulting retention data was correlated with computational lipophilicity indices. Six compounds were proven to be ionized in neutral pH physiological conditions (IAA, KYA, IPA, NAA, IBA and IPV) and they were rechromatographed with acidic...

Research paper thumbnail of Being uncertain in thin layer chromatography—Some thoughts about latent details in the retention estimation

Journal of Liquid Chromatography & Related Technologies, 2018

This paper deals with some important (but often neglected) details about the uncertainty of reten... more This paper deals with some important (but often neglected) details about the uncertainty of retention measurement in thin layer chromatography, the propagation of uncertainty during computing simple and more complex values from the retention data, ending in influence of the retention uncertainty onto the regression estimates during extrapolation and lipophilicity estimation. Theoretical considerations are tested on data from previous study. It can be concluded that when TLC spots are broad and the retention uncertainty exceeds about 0.02 of R F value, the uncertainty should be taken into the account in further computations.

Research paper thumbnail of Being Uncertain in Chromatographic Calibration—Some Unobvious Details in Experimental Design

Molecules, 2021

This is an introductory tutorial and review about the uncertainty problem in chromatographic cali... more This is an introductory tutorial and review about the uncertainty problem in chromatographic calibration. It emphasizes some unobvious, but important details influencing errors in the calibration curve estimation, uncertainty in prediction, as well as the connections and dependences between them, all from various perspectives of uncertainty measurement. Nonuniform D-optimal designs coming from Fedorov theorem are computed and presented. As an example, all possible designs of 24 calibration samples (3–8, 4–6, 6–4, 8–3 and 12–2, both uniform and D-optimal) are compared in context of many optimality criteria. It can be concluded that there are only two independent (orthogonal, but slightly complex) trends in optimality of these designs. The conclusions are important, as the uniform designs with many concentrations are not the best choices, contrary to some intuitive perception. Nonuniform designs are visibly better alternative in most calibration cases.

Research paper thumbnail of HPLC Fingerprint Analysis with the Antioxidant and Cytotoxic Activities of Selected Lichens Combined with the Chemometric Calculations

Molecules, 2020

The aim of this study was to evaluate the ability of multivariate techniques to predict antioxida... more The aim of this study was to evaluate the ability of multivariate techniques to predict antioxidant and cytotoxic activity of the selected lichens from the chromatographic data. A simple and reproducible HPLC-DAD technique has been used to obtain the chromatographic fingerprint profiles. Reversed phase high performance liquid chromatography (RP-HPLC) linear gradient system with methanol, water and phosphoric acid (V) (pH 2.3) as the mobile phase was used (50 min). Principal Component Analysis (PCA) has been applied to the evaluation of the phytochemical similarity between studied samples, especially between the same species collected in various places of Poland (Cetraria islandica (L.) Ach., CI, Cladina mitis Sandst., CM, Hypogymnia physodes (L.) Nyl., HP). The ability to scavenge free radicals was evaluated using 2,2-diphenyl-1-picrylhydrazyl (DPPH) and ferric reducing antioxidant power (FRAP) methods and the total phenolic content was determined by Folin-Ciocalteu (F-C) test. In t...

Research paper thumbnail of Aversive Learning Deficits and Depressive-Like Behaviors Are Accompanied by an Increase in Oxidative Stress in a Rat Model of Fetal Alcohol Spectrum Disorders: The Protective Effect of Rapamycin

International Journal of Molecular Sciences, 2021

Fetal alcohol spectrum disorders (FASDs) are one of the most common consequences of ethanol expos... more Fetal alcohol spectrum disorders (FASDs) are one of the most common consequences of ethanol exposure during pregnancy. In adulthood, these disorders can be manifested by learning and memory deficits and depressive-like behavior. Ethanol-induced oxidative stress may be one of the factors that induces FASD development. The mammalian target of the Rapamycin (mTOR) signaling pathway that acts via two distinct multiprotein complexes, mTORC1 and mTORC2, can affect oxidative stress. We investigated whether mTOR-dependent or mTOR-independent mechanisms are engaged in this phenomenon. Thus, Rapamycin—a selective inhibitor of mTORC1, Torin-2—a non-selective mTORC1/mTORC2 inhibitor, and FK-506—a drug that impacts oxidative stress in an mTOR-independent manner were used. Behavioral tests were performed in adult (PND60-65) rats using a passive avoidance (PA) task (aversive learning and memory) and forced swimming test (FST) (depressive-like behaviors). In addition, the biochemical parameters of ...

Research paper thumbnail of Dysregulation of microRNA Modulatory Network in Abdominal Aortic Aneurysm

Journal of Clinical Medicine, 2020

Abdominal artery aneurysm (AAA) refers to abdominal aortic dilatation of 3 cm or greater. AAA is ... more Abdominal artery aneurysm (AAA) refers to abdominal aortic dilatation of 3 cm or greater. AAA is frequently underdiagnosed due to often asymptomatic character of the disease, leading to elevated mortality due to aneurysm rupture. MiRNA constitute a pool of small RNAs controlling gene expression and is involved in many pathologic conditions in human. Targeted panel detecting altered expression of miRNA and genes involved in AAA would improve early diagnosis of this disease. In the presented study, we selected and analyzed miRNA and gene expression signatures in AAA patients. Next, generation sequencing was applied to obtain miRNA and gene-wide expression profiles from peripheral blood mononuclear cells in individuals with AAA and healthy controls. Differential expression analysis was performed using DESeq2 and uninformative variable elimination by partial least squares (UVE-PLS) methods. A total of 31 miRNAs and 51 genes were selected as the most promising biomarkers of AAA. Receiver...

Research paper thumbnail of Estimation of the lipophilicity of purine-2,6-dione-based TRPA1 antagonists and PDE4/7 inhibitors with analgesic activity

Bioorganic & Medicinal Chemistry Letters, 2021

This is a PDF file of an article that has undergone enhancements after acceptance, such as the ad... more This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.

Research paper thumbnail of Phenolic Composition and Skin-related Properties of the Aerial Parts Extract of Different Hemerocallis Cultivars

Antioxidants, 2020

Hemerocallis plants are important vegetables with nutritional and health value, especially in eas... more Hemerocallis plants are important vegetables with nutritional and health value, especially in eastern Asia, where they have been used as medicines to cure disease such as depression and inflammation for thousands of years. The present study concerns the determination of flavonoids and phenolic acids, as well as antioxidant, anti-collagenase, anti-elastase, anti-tyrosinase and antimicrobial properties of taxa cultivated in Poland. For chemical composition estimation, LC-ESI-MS/MS analysis and spectrophotometric assays were performed. The results show the presence of sixteen compounds in all analyzed species. Among the investigated cultivars, it was found that H. “Chicago Apache” and H. fulva var. kwanso have the highest total phenolic acid and flavonoid content. The most abundant compounds in all analyzed extracts were chlorogenic acid (209.8 to 1010.0 µg/g of DE) and quercetin-3-O-rutinoside (114.7 to 1049.7 µg/g of DE). The studied extracts exhibited moderate to high skin-related a...

Research paper thumbnail of The Influence of Nasturtium officinale R. Br. Agar and Agitated Microshoot Culture Media on Glucosinolate and Phenolic Acid Production, and Antioxidant Activity

Biomolecules, 2020

This paper presents an optimization of conditions for microshoot cultures of Nasturtium officinal... more This paper presents an optimization of conditions for microshoot cultures of Nasturtium officinale R. Br. (watercress). Variants of the Murashige and Skoog (MS) medium containing different plant growth regulators (PGRs): cytokinins—BA (6-benzyladenine), 2iP (6-γ,γ-dimethylallylaminopurine), KIN (kinetin), Zea (zeatin), and auxins—IAA (3-indoleacetic acid), IBA (indole-3-butyric acid), 2,4-d (2,4-dichlorophenoxyacetic acid), IPA (indole-3-pyruvic acid), NAA (naphthalene-1-acetic acid), total 27 MS variants, were tested in agar and agitated cultures. Growth cycles were tested for 10, 20, or 30 days in the agar cultures, and 10 or 20 days in the agitated cultures. Glucosinolate and phenolic acid production, total phenolic content and antioxidant potential were evaluated. The total amounts of glucosinolates ranged from 100.23 to 194.77 mg/100 g dry weight of biomass (DW) in agar cultures, and from 78.09 to 182.80 mg/100 g DW in agitated cultures. The total phenolic acid content varied f...

Research paper thumbnail of Correction: Koch, W., et al. Black Tea Samples Origin Discrimination Using Analytical Investigations of Secondary Metabolites, Antiradical Scavenging Activity and Chemometric Approach. Molecules 2018, 23, 513

Molecules, 2018

The authors wish to make the following corrections to their paper [...]

Research paper thumbnail of Dysregulations of MicroRNA and Gene Expression in Chronic Venous Disease

Journal of Clinical Medicine, 2020

Chronic venous disease (CVD) is a vascular disease of lower limbs with high prevalence worldwide.... more Chronic venous disease (CVD) is a vascular disease of lower limbs with high prevalence worldwide. Pathologic features include varicose veins, venous valves dysfunction and skin ulceration resulting from dysfunction of cell proliferation, apoptosis and angiogenesis. These processes are partly regulated by microRNA (miRNA)-dependent modulation of gene expression, pointing to miRNA as a potentially important target in diagnosis and therapy of CVD progression. The aim of the study was to analyze alterations of miRNA and gene expression in CVD, as well as to identify miRNA-mediated changes in gene expression and their potential link to CVD development. Using next generation sequencing, miRNA and gene expression profiles in peripheral blood mononuclear cells of subjects with CVD in relation to healthy controls were studied. Thirty-one miRNAs and 62 genes were recognized as potential biomarkers of CVD using DESeq2, Uninformative Variable Elimination by Partial Least Squares (UVE-PLS) and R...