Chemometric Analysis Research Articles

Tracing the land use specific impacts on groundwater quality: a chemometric, information entropy WQI and health risk assessment study.

Understanding the nexus of land use and water quality can potentially underline the influences within the groundwater management. The study envisages land use-specific qualitative assessment of the groundwater resources in Ghaziabad district, in western Uttar Pradesh, India. For encountering the relative impacts of land use on the groundwater quality, chemometric analysis has been employed to apportion the pollution sources. The integration of quality parameters, in the information entropy index modeling, has segregated the quality classes and visualized the seasonal suitability trends as per potability standards along with non-carcinogenic health hazard risk assessment (HHRA). The qualitative assessment of the groundwater resources, along with spatial distribution, has deciphered a polluting impact, specifically in western and south western parts of district, and observed the linkages with direct and indirect discharges/seepages from densely populated residential and industrial land use types localized in urbanized areas. Statistically significant annual and seasonal variations have been found exclusively for EC, Mg2+, F-, Cd, Cr(total), Ni, and Pb which inferred variable concentrations, whereas land use types showed a non-significant variation within groundwater quality. Chemometric-based source apportioning and hierarchical cluster analysis (HCA) have derived salinization and enrichment of dissolved salts, arising from mixed sources and contributes to metal pollution, i.e., mainly from anthropogenic sources. Information EWQI derived poor to extremely poor category represented degraded potability specifically for fewer sites located within western and southern parts on the Yamuna-Hindon flood plains for limited sites of residential, industrial, and agricultural in an urbanized region. However, majority of the samples fall under excellent to good groundwater quality, recommendable in the north and north-eastern (peri-urban) regions. Non-carcinogenic HHRA has shown that majority of the samples categorized under unsafe value for hazard index (HI > 1), for females and children and thus, presumed probable health hazard risk from metal groundwater pollution in south-western part, eastern, and northern regions.

Python workflow for the selection and identification of marker peptides—proof-of-principle study with heated milk

The analysis of almost holistic food profiles has developed considerably over the last years. This has also led to larger amounts of data and the ability to obtain more information about health-beneficial and adverse constituents in food than ever before. Especially in the field of proteomics, software is used for evaluation, and these do not provide specific approaches for unique monitoring questions. An additional and more comprehensive way of evaluation can be done with the programming language Python. It offers broad possibilities by a large ecosystem for mass spectrometric data analysis, but needs to be tailored for specific sets of features, the research questions behind. It also offers the applicability of various machine-learning approaches. The aim of the present study was to develop an algorithm for selecting and identifying potential marker peptides from mass spectrometric data. The workflow is divided into three steps: (I) feature engineering, (II) chemometric data analysis, and (III) feature identification. The first step is the transformation of the mass spectrometric data into a structure, which enables the application of existing data analysis packages in Python. The second step is the data analysis for selecting single features. These features are further processed in the third step, which is the feature identification. The data used exemplarily in this proof-of-principle approach was from a study on the influence of a heat treatment on the milk proteome/peptidome.Graphical abstract

A forensic spectroscopic identification analysis on skin evanescent trauma by chemometrics

In contemporary biomedicine, rapid diagnosis and accurate treatment of trauma is a top priority. The skin, as the organ with the most extensive contact with the outside world, is always inevitably and easily scarred when subjected to varying degrees of violence. However, when evanescent trauma occurs, the judgment of trauma becomes quite difficult, especially for closed trauma. Evanescent trauma mainly refers to the postmortem autolysis and corruption of body tissues, which lead to the failure to identify the traumatic state occurring before death using traditional detection techniques. Rapid and accurate identification of trauma and even trauma in the evanescent state plays an important role in the actual forensic examination. There have been few records on the development of quick and accurate models for the recognition and prediction of evanescent trauma on the skin. In this study, a predictive model for rapid identification of evanescent trauma in skin tissue was constructed by combining forensic spectroscopy and chemometrics analysis. Based on the mean spectra, principal component analysis (PCA) and corresponding loading plots, suggested that certain biomolecules, such as proteins and lipid molecules, might be the source of the difference between the control group and trauma group, and furthermore, there was a certain pattern of change of each molecule in the continuation of postmortem time. Partial least squares discriminant analysis (PLS-DA) was then applied to estimate the identification power of the training dataset and the testing dataset. The AUC values were 89.55 % and 94.67 %. In addition, the AUC values of the fresh-phase trauma recognition model were 100 % and 100 %, respectively, and the AUC values of the evanescent-phase trauma recognition model were respectively 92.52 % and 98.77 %. In summary, the combination of forensic spectroscopy and chemometrics completely applies their advantages of rapidity, accuracy, objectivity, high resolution and discriminative power to the study of evanescent trauma identification. Moreover, in judicial reality, the combination of spectroscopy and stoichiometry is also expected to make a huge difference in medical and criminal law applications.

GC-MS AND Chemometric Analysis of the Essential Oils Obtained from Mexican Commercial Chamomilla Recutita Teas.

The essential oils prepared by hydrodistillation of twenty-one brands of German chamomile (S1-S21) commercialized in Mexico were analyzed by GS-MS. Altogether, twenty-four different compounds were identified in the analyzed samples, varying from 77 to 100 % of the total composition. Multivariate analyses were applied to explore similarity/dissimilarity and correlation between all samples; the results revealed a strong correlation among samples S4, S5, and S7-S21 due to the presence of (Z)-en-yn-dicycloether [(Z)-tonghaosu], α-bisabolol, β-farnesene, β-eudesmol, and xanthoxylin. The samples S1-S3 and S6 were clustered separately. Samples S1, S3, and S6 were characterized by their higher content of bisabolol oxide A (38.78 %, 51.84 %, and 70.46 %, respectively) as most known chemotypes of German chamomile, but only S1 and S3 contained chamazulene. Finally, S2 differed from the others because of its high content of (E)-anethole (62.28 %), suggesting a case of adulteration or substitution of the crude drug employed for manufacturing the product.

Metabolomic and chemometric analyses of St. John's wort and related Asian Hypericum species linked to bioactivity

Ethnopharmacological relevancePlants in the genus Hypericum (Hypericaceae), include more than 500 species worldwide, and many are valued for their medicinal properties, and are used as traditional herbal medicines. However, only H. perforatum is officially recognized as herbal drug in several pharmacopoeias, and used as an antidepressant clinically. Hypericum perforatum had been used as an herbal medicine since the Han Dynasty (206 B.C. -220 A.D.) in China. It taxonomically belongs to the section Hypericum in the genus Hypericum. There are about 42 species in the section Hypericum, with six species occurring in China. All six are recorded as traditional herbal medicines for treating aliments, including hepatitis, malaria, traumatic hemorrhage, irregular menstruation, wounds, and bruises. Aim of the studyThe study aimed to characterize the chemical profiles of five phylogenetically related Hypericum species, and compare their metabolites with three H. perforatum products. Informed by ethnobotanical use, the extracts prepared from the five species were further investigated into anticancer, anti-inflammatory and antiplasmodial activity. This study tested the hypothesis that systematic metabolomic and bioactivity characterization of species in section Hypericum will help to validate their phytotherapeutic use and reveal potential drug lead compounds. Materials and methodsTargeted and non-targeted metabolic analyses coupled with chemometrics were conducted on H. perforatum and four medicinal species, H. attenuatum, H. enshiense, H. erectum, and H. faberi, native to China from section Hypericum. UPLC-QTOF-MS/MS and UPLC-TQD-MS/MS were used for non-targeted and targeted metabolic analyses, respectively. Cytotoxicity bioassays on four cancer cell lines, anti-inflammation tests and anti-plasmodial activity on Plasmodium falciparum 3D7, selected based on traditional medicinal use, were evaluated on extracts from Hypericum species. Progenesis QI and EZinfo were used for chemometrics analysis to link the chemical profile and bioassay activity to aid in the identification of bioactive compounds. ResultsIn total, 58 compounds were identified from the five species, including compounds with well-characterized bioactivity. Hypericum attenuatum, H. erectum, and H. perforatum, displayed the highest cytotoxicity, and contain the cytotoxic compounds petiolin A, prolificin A, and hypercohin G, respectively. Hypericum faberi and H. perforatum showed the highest anti-inflammatory activity, with pseudohypericin, quercetin and chlorogenic acid being observed at higher concentrations. Hypericum perforatum and H. erectum showed anti-plasmodial activity, with higher hyperforin and xanthones in these species that may account for the anti-plasmodial activity. ConclusionsThis study characterized the chemical differences among five Hypericum species using metabolomics. These ethnomedically important species were tested for their biological activities in three distinct in vitro assays. The ethnobotanical data were useful for identifying bioactive Hypericum species. Hypericum attenuatum, H. erectum and H. faberi are promising phytotherapeutic species, although they are much less studied than H. perforatum, St. John's wort. Combining ethnobotanical surveys with chemometric analyses and bioactivity screening can greatly enhance the discovery of promising active constituents.

Distinguishing the intrinsic differences of Cynomorium songaricum from different origins using chemical fingerprinting combined with chemometric methods

Cynomorium songaricum is a commonly used medicinal and culinary plant renowned for its effects in tonifying kidney yang, as well as nourishing essence and blood. Consequently, it has garnered considerable attention within the fields of pharmacology and chemistry. However, given the distinct geographical distribution of C. songaricum resources, establishing an accurate analytical method to differentiate its origin becomes indispensable in ensuring its quality and efficacy. In this study, high-performance liquid chromatography (HPLC) was utilized to obtain comprehensive information on the chemical composition of C. songaricum samples from various regions and establish HPLC fingerprints. Through chemometrics analysis, essential chemical markers for classifying them were successfully identified. Additionally, the Kruskal–Wallis rank sum test was employed to evaluate differences in the content of intrinsic constituents of C. songaricum from different origins. The results demonstrated that C. songaricum samples from Neimenggu, Gansu, and Xinjiang could be accurately classified, highlighting the significance of chemical markers in assessing the quality of C. songaricum. This study provides a scientific basis for systematic quality control of Chinese herbal medicines, thereby contributing to advancements in the Chinese medicine industry.

Assessment of the application of selected metal-organic frameworks as advanced sorbents in passive extraction used in the monitoring of contaminants of emerging concern in surface waters

Water pollution has become a critical global concern requiring effective monitoring techniques and robust protection strategies. Contaminants of emerging concern (CECs) are increasingly detected in various water sources, with their harmful effects on humans and ecosystems continually evolving. Based on literature reports highlighting the promising sorption properties of metal-organic frameworks (MOFs), the aim of this study was to evaluate the suitability of NH2-MIL-125 (Ti) and UiO-66 (Ce) as sorbents in passive sampling devices (MOFs-PSDs) for the collection and extraction of a wide group of CECs. Solvothermal methods were used to synthesize MOFs, and the characterization of the obtained materials was performed using field-emission scanning electron microscopy (FE-SEM), powder X-ray diffractometry (pXRD) and Fourier-transform infrared (FTIR) spectroscopy. The research demonstrated the sorption capabilities of the tested MOFs, the ease and rapidity of their chemical regeneration and the possibility of reuse as sorbents. Using chemometric analysis, the structural properties of CECs determining the sorption efficiency on the surface of NH2-MIL-125 (Ti) were identified. The MOFs-PSDs were lab-calibrated to examine the kinetics of analytes sorption and determine the sampling rates (Rs). MOFs-PSDs and CNTs-PSDs (PSDs containing carbon nanotubes as a sorbent) were then placed in the Elbląg River and the Vistula Lagoon to sampling and extraction of the target compounds from the water. CNTs-PSDs were selected, based on our previous research, for the comparison of the effectiveness of the MOFs-PSDs in environmental monitoring. MOFs-PSDs were successfully used in monitoring of CECs in water. The time-weighted average concentrations (CTWA) of 2-hydroxycarbamazepine, carbamazepine-10,11-epoxide, p-nitrophenol, 3,5-dichlorophenol and caffeine were determined in the Elbląg River and CTWA of metoprolol, diclofenac, 2-hydroxycarbamazepine, carbamazepine-10,11-epoxide, p-nitrophenol, 3,5-dichlorophenol and caffeine were determine in the Vistula Lagoon using MOFs-PSDs and a high-performance liquid chromatography coupled with triple quadrupole mass spectrometer.

New evidence of fraudulent mislabeling and illegal harvesting of Manila clams (Ruditapes philippinarum) through elemental fingerprints of their shells and chemometric analyses

Seafood is traded globally and is increasingly vulnerable to mislabeling and illegal, unregulated, and unreported (IUU) harvesting. These illicit activities prevail within the Manila clams (Ruditapes philippinarum) industry in the Tagus estuary (TE) in Portugal. This scenario prompted the use of elemental fingerprints (EF) of bivalve shells to confirm (or refute) claims on the geographic origin of this pricey seafood. To expose fraudulent practices, we mimicked real case scenarios and assessed the EF of R. philippinarum shells from three Portuguese estuaries: Ria de Aveiro (RAv), TE, and the Sado estuary (SE), as well as from two blind samples (B1 and B2) suspected of having been illegally harvested from TE, but mislabeled as originating from SE. Two reference models were developed using the EF of specimens from RAv, TE, and SE using CAP and Random Forests (RF). Both models confirmed the geographic origin of these clams (100% accuracy for CAP and 97.8% for RF). The same models predominantly allocated specimens from B1 and B2 to TE (93.3% and 100% for CAP; 100% and 93.3% for RF, respectively). Manganese and Phosphorus contributed to the classification of reference models, being present in high levels in the shells of clams from TE, B1 and B2, thereby being key for the allocation of blind samples to TE. This study confirms the potential of using EF of bivalve shells to trace the geographic origin of Manila clams under real-case scenarios, making it possible to strengthen the fighting against the mislabeling of seafood and IUU fishing.

Authentication of selected white wines by geographical origin using ICP spectrometric and chemometric analysis

An important aspect of assessing the authenticity of wines is its geographical origin. The aim of the work is to authenticate by geographical origin according to the data of the ICP-spectrometric and chemometric analysis of elemental "images" of wines produced from white grape varieties Chardonnay, Riesling and Muscat grown in four regions of the Krasnodar Territory, Russia. The difference in the contents of Al, Ba, Ca and Rb in wines was found depending on the variety, and Al, Ba, Rb, Fe, Li, Sr – depending on the region of grape growth. Different models of the experimental data processing were used for attribution of the produced varieties of wine to the area of the grape's growth. The criterion for the quality of the constructed models was the accuracy of the attribution of a wine variety to the area of the grape's growth (%). Analysis of the elemental analysis data of 153 wine samples showed that in terms of attribution accuracy, automated neural networks (100 %) are preferred among machine learning methods, followed by support vector machines (98.69 %) and general discriminant analysis (94.77 %). The applied mathematical models enabled the revealing of the cluster structure of the analyzed wine varieties and their attribution to the area of a grape growth with high accuracy. Sr, Li and Fe concentrations in wines were found as the dominating predictors in the constructed models for definition of the geographical origin of wines. The combination of ICP-spectrometric analysis data with the capabilities of statistical modeling of machine learning methods focused on large-dimensional data made it possible to successfully solve small-dimensional problems of the definition of the geographical origin of wines by their elemental composition and variety.

Rapid characterization of non-volatile phenolic compounds reveals the reliable chemical markers for authentication of traditional Chinese medicine Xiang-ru among confusing Elsholtzia species

The aerial parts of Mosla chinensis Maxim. and Mosla chinensis cv. 'Jiangxiangru' (MCJ) are widely utilized in traditional Chinese medicine (TCM), known collectively as Xiang-ru. However, due to clinical effectiveness concerns and frequent misidentification, the original plants have increasingly been substituted by various species within the genera Elsholtzia and Mosla. The challenge in distinguishing between these genera arises from their similar morphological and metabolic profiles. To address this issue, our study introduced a rapid method for metabolic characterization, employing high-resolution mass spectrometry-based metabolomics. Through detailed biosynthetic and chemometric analyses, we pinpointed five phenolic compounds-salviaflaside, cynaroside, scutellarein-7-O-D-glucoside, rutin, and vicenin-2-among 203 identified compounds, as reliable chemical markers for distinguishing Xiang-ru from closely related Elsholtzia species. This methodology holds promise for broad application in the analysis of plant aerial parts, especially in verifying the authenticity of aromatic traditional medicinal plants. Our findings underscore the importance of non-volatile compounds as dependable chemical markers in the authentication process of aromatic traditional medicinal plants.

Determination of Cytotoxic Compounds of Lepista personata (Fr.) Cooke by Gas Chromatography-Mass Spectrometry (GC-MS) and Chemometrics

The cytotoxic activities of hexane, acetone, and methanol extracts of Lepista personata were evaluated against lung (H1299), prostate (LNCaP), colon (CaCo-2), and breast (MCF-7) cancer cell lines. The hexane extract of Lepista personata exhibited significant cytotoxic activity against CaCo-2 (EC50: 198.7 ± 4.9 µg/mL), LNCaP (EC50: 152.1 ± 3.8 µg/mL), and MCF-7 (EC50: 98.37 ± 2.5 µg/mL). Only the hexane extract exhibited cytotoxicity; thus, it was fractionated to enrich the cytotoxicity against the studied cancerous cell lines over a silica gel column. Gas chromatography-mass spectrometry (GC-MS) analyses and the cytotoxicity of all fractions were investigated. Principal component analysis (PCA) was applied to the GC-MS and cytotoxicity (EC50) results. According to the PCA, the cytotoxic fractions containing abundant benzoic acid (0.01–26.19%), cinnamic acid (0.01–5.63%), arachidic acid (0.01–17.93%), heneicosanoic acid (0.01–14.57%), 1-monolinolein (0.01–26.34%), stigmasterol (0.01–10.15%) and ergosterol (0.01–17.10%) were clustered. Moreover, the chemical composition comparison of hexane extract and its fractions, when evaluated together with PCA, revealed that the bioactive compounds detected as benzoic acid, cinnamic acid, azelaic acid, 1-monolinolein, stigmasterol, and ergosterol, which were concentrated in fractions 3, 6, 7, and 9, were responsible for the cytotoxic activity. When used with bioactivity and chemometric analysis, GC-MS of the fractions identified the bioactive compounds.

Fingerprinting of monovarietal olive oils from Argentina and Uruguay via stable isotope, fatty acid profile, and chemometric analyses

Tracing methods of non-European EVOOs commercialized worldwide are becoming crucial for effective authenticity controls. Limited analytical studies of these oils are available on a global scale, similar to those of European EVOOs. We report for the first time the fatty acid concentrations, bulk-oil 2H/1H, 13C/12C, and 18O/16O ratios and fatty acid 13C/12C ratios of 43 authentic monovarietal EVOOs from different geographical regions in Argentina and Uruguay. The samples were obtained from a wide range of latitudes and altitudes along an E–W profile, from lowlands near the Atlantic Ocean to the pre-Andean highlands near the Pacific Ocean. Principal component scores were used to cluster EVOOs into three groups— central-western Argentina, central Argentina, and Uruguay—based on nine stable isotope ratios and the oleic-linoleic acid concentration ratio. The bulk 2H/1H and 18O/16O values and 13C/12C of palmitoleic and linoleic acids provide good tools for differentiating these oils via linear discriminant analysis.

Chemometric Analysis Evidencing the Variability in the Composition of Essential Oils in 10 Salvia Species from Different Taxonomic Sections or Phylogenetic Clades.

Essential oil (EO) of Salvia spp. has been widely used for culinary purposes and in perfumery and cosmetics, as well as having beneficial effects on human health. The present study aimed to investigate the quantitative and qualitative variations in EOs in wild-growing and cultivated pairs of samples from members in four Salvia sections or three clades, namely S. argentea L. (Sect. Aethiopis; Clade I-C), S. ringens Sm. (Sect. Eusphace; Clade I-D), S. verticillata L. (Sect. Hemisphace; Clade I-B), S. amplexicaulis Lam., and S. pratensis L. (Sect. Plethiosphace; Clade I-C). Furthermore, the natural variability in EO composition due to different genotypes adapted in different geographical and environmental conditions was examined by employing members of three Salvia sections or two phylogenetic clades, namely S. sclarea L. (six samples; Sect. Aethiopis or Clade I-C), S. ringens (three samples; Sect. Eusphace or Clade I-D), and S. amplexicaulis (five samples; Sect. Plethiosphace or Clade I-C). We also investigated the EO composition of four wild-growing species of two Salvia sections, i.e., S. aethiopis L., S. candidissima Vahl, and S. teddii of Sect. Aethiopis, as well as the cultivated material of S. virgata Jacq. (Sect. Plethiosphace), all belonging to Clade I-C. The EO composition of the Greek endemic S. teddii is presented herein only for the first time. Taken together, the findings of previous studies are summarized and critically discussed with the obtained results. Chemometric analysis (PCA, HCA, and clustered heat map) was used to identify the sample relationships based on their chemical classes, resulting in the classification of two distinct groups. These can be further explored in assistance of classical or modern taxonomic Salvia studies.

Comparative MRI analysis of the forebrain of three sauropsida models

The study of the brain by magnetic resonance imaging (MRI) allows to obtain detailed anatomical images, useful to describe specific encephalic structures and to analyze possible variabilities. It is widely used in clinical practice and is becoming increasingly used in veterinary medicine, even in exotic animals; however, despite its potential, its use in comparative neuroanatomy studies is still incipient. It is a technology that in recent years has significantly improved anatomical resolution, together with the fact that it is non-invasive and allows for systematic comparative analysis. All this makes it particularly interesting and useful in evolutionary neuroscience studies, since it allows for the analysis and comparison of brains of rare or otherwise inaccessible species. In the present study, we have analyzed the prosencephalon of three representative sauropsid species, the turtle Trachemys scripta (order Testudine), the lizard Pogona vitticeps (order Squamata) and the snake Python regius (order Squamata) by MRI. In addition, we used MRI sections to analyze the total brain volume and ventricular system of these species, employing volumetric and chemometric analyses together. The raw MRI data of the sauropsida models analyzed in the present study are available for viewing and downloading and have allowed us to produce an atlas of the forebrain of each of the species analyzed, with the main brain regions. In addition, our volumetric data showed that the three groups presented clear differences in terms of total and ventricular brain volumes, particularly the turtles, which in all cases presented distinctive characteristics compared to the lizards and snakes.

Myrtucommulones and Related Acylphloroglucinols from Myrtaceae as a Promising Source of Multitarget SARS-CoV-2 Cycle Inhibitors.

The LABEXTRACT plant extract bank, featuring diverse members of the Myrtaceae family from Brazilian hot spot regions, provides a promising avenue for bioprospection. Given the pivotal roles of the Spike protein and 3CLpro and PLpro proteases in SARS-CoV-2 infection, this study delves into the correlations between the Myrtaceae species from the Atlantic Forest and these targets, as well as an antiviral activity through both in vitro and in silico analyses. The results uncovered notable inhibitory effects, with Eugenia prasina and E. mosenii standing out, while E. mosenii proved to be multitarget, presenting inhibition values above 72% in the three targets analyzed. All extracts inhibited viral replication in Calu-3 cells (EC50 was lower than 8.3 µg·mL-1). Chemometric analyses, through LC-MS/MS, encompassing prediction models and molecular networking, identified potential active compounds, such as myrtucommulones, described in the literature for their antiviral activity. Docking analyses showed that one undescribed myrtucommulone (m/z 841 [M - H]-) had a higher fitness score when interacting with the targets of this study, including ACE2, Spike, PLpro and 3CLpro of SARS-CoV-2. Also, the study concludes that Myrtaceae extracts, particularly from E. mosenii and E. prasina, exhibit promising inhibitory effects against crucial stages in SARS-CoV-2 infection. Compounds like myrtucommulones emerge as potential anti-SARS-CoV-2 agents, warranting further exploration.

Metabolomics combined with chemometric analysis to identify α-glucosidase inhibitors in Phaleria macrocarpa fruit extracts and its molecular docking simulation

Phaleria macrocarpa is a medicinal plant widely available in Malaysia. The plant parts have been traditionally used as an antidiabetic remedy. This study aimed to identify the putative inhibitors of the α-glucosidase enzyme from P. macrocarpa using a gas chromatography-mass spectrometry (GC–MS)-based metabolomics approach and further subjected them to in silico molecular docking analysis to elucidate the possible mechanism of action. This study assessed the inhibitory potential of P. macrocarpa fruit extracts (aqueous, 20 %, 40 %, 60 %, 80 %, and 100 % ethanol) against the α-glucosidase enzyme using GC–MS and chemometric analysis. Orthogonal partial least squares (OPLS) combined with GC–MS analysis were applied to correlate the inhibition of enzyme activity to the metabolites profile of P. macrocarpa. All the potential inhibitors identified were further docked to the yeast (Saccharomyces cerevisiae) protein crystal structure (PDB3A4A). The generated score scatter plot of OPLS showed a recognizable separation of all the extracts into six different clusters. GC–MS, incorporated with multivariate data analysis techniques, was used to identify significant chemical markers. Methyl α-d-glucopyranoside, squalene, palmitic acid, myo-inositol and isoquinoline metabolites were identified as putative inhibitors against α-glucosidase activity from P. macrocarpa. In conclusion, the GC–MS-based metabolomics approach identified potential chemical markers of P. macrocarpa that could be utilized in the development of herbal based medicine.

Investigation of Fourier Transform Infrared (FT-IR) Spectroscopy and Chemometric Analysis Method as an Alternative Method in the Diagnosis of Prostate Cancer

Prostate cancer is one of the most common types of cancer in men. It usually grows slowly and may not show obvious symptoms at first. Prostate cancer can be diagnosed by symptoms or by a doctor performing certain tests during routine health checkups. These tests include physical examination, PSA (Prostate Specific Antigen) Test, biopsy, imaging techniques, and Gleason score. In addition, Fourier transform infrared spectroscopy (FT-IR) is an analysis method used for prostate cancer diagnosis. This study aims to demonstrate FT-IR spectroscopy as an alternative method to other diagnostic methods in the diagnosis of prostate cancer. The FT-IR spectroscopy method is used to examine the molecular structure of samples. For prostate cancer diagnosis, FT-IR spectroscopy can be used to identify molecular changes in prostate tissue and identify characteristics by which cancerous cells differ from healthy cells. FT-IR spectroscopy is based on spectral data obtained by exposing samples to infrared radiation. These spectral data are based on properties associated with the movements of the molecules contained in the samples, such as vibration, rotation and bending. Molecular changes caused by diseases such as prostate cancer may be evident in these spectral data. These changes can provide information about the presence or stage of cancerous cells. Data obtained using FT-IR spectroscopy is processed with statistical analysis methods. These analyses are used to identify molecular differences between cancerous and healthy prostate tissues. In this way, FTIR spectroscopy can help obtain sensitive and accurate results in the diagnosis of prostate cancer.

The chemometrics analysis and integrated pharmacology approach to decipher the effect and mechanism between raw and processed cistanche tubulosa

Ethnopharmacological relevanceCistanche tubulosa (CT) is the dried fleshy stem with scaly leaves of Cistanche tubiflora (Schenk) Wight, which has the effects of tonifying the kidney-yang, benefiting the vital essence and blood, and moisturizing the intestines and laxatives. There are differences in the activity of CT before and after processing, but the mechanism of processing is not clear. Aim of the studyThe study aimed to compare the strength of action of CT before and after yellow-wine processing in the treatment of constipation and kidney yang deficiency and to identify the active ingredients responsible for the differences in activity before and after yellow-wine processing. Materials and methodsThis study established the fingerprints of CT and PCT using HPLC to identify their shared components. Then efficacy of KYDS and FC were carried out to compare the differences between CT and PCT in terms of efficacy. Next, this study established the spectrum-effect relationship between the shared chemical components and the medical effects of CT and PCT using the gray correlation analysis and entropy methods. Ultimately, the activity of the analyzed chemical components was verified using the zebrafish model. ResultsCT was more effective than PCT in promoting intestinal peristalsis, regulating gastrointestinal hormone levels, and thus treating FC. PCT was more effective than CT in improving the level of hormone indexes of the hypothalamus-pituitary-target gland axis, replenishing blood, and enhancing immunity. Through the analysis of the spectrum-effect relationship, it was finally found that 5, 6, 12 (tubuloside A), and 13 (isoacteoside) might be more closely related to the activity of tonifying kidney yang, and peaks 9, 10, and 11 (acteoside) are more closely associated with the treatment of constipation, and peaks 3 (salidroside), 4, 1, 2 (geniposidic acid), and 8 (echinacoside) were associated with both kidney yang tonic and treatment of constipation. At the same time, an activity verification experiment showed that echinacoside, geniposidic acid, and salidroside were effective in the treatment of FC and KYDS, while acteoside was very effective in the treatment of FC, and tubuloside A was significant in supplementing the blood, which validated the spectrum-effect relationship analysis. ConclusionThis study proved that the raw CT had a better laxative effect, while the yellow-wine processed CT had a better kidney-yang tonic effect; moreover, spectrum-effect relationships were established to analyze the chemical components leading to changes in the activity of CT before and after yellow-wine processing.

Urine Metabolite Profiles after the Consumption of a Low- and a High-Digestible Protein Meal, and Comparison of Urine Normalization Techniques.

In the context of dietary transition toward plant proteins, it is necessary to ensure protein security in populations. It would thus be of interest to identify biomarkers of altered protein digestibility in populations. We examined the association between urinary metabolites and the acute intake of low- or highly digestible protein in healthy volunteers. The urine samples were collected before and 9 h after the ingestion of a meal containing either no protein, zein (low-digestible) or whey protein isolate (highly digestible). The liquid chromatography-high resolution mass spectrometry metabolomics approach was used for the profiling of the urinary metabolites. For the standardization of metabolomics data sets, osmolality-based, standard normal variates (SNV) and probabilistic quotient normalization (PQN) techniques were used. The ANOVA-based factorial method, AComDim_ICA, was used for chemometrics analysis. The osmolality adjustment has a beneficial effect and the subsequent mathematical normalization improves the chemometric analysis further. Some changes in the urinary metabolomes were observed 9 h after the meal in the three groups. However, there was no difference in the urine metabolome between groups. No biomarker of protein digestibility can be identified after the ingestion of a single meal, even when marked differences in the digestion efficiency of protein have been observed.

Assessment of terminal heat tolerance ability of wheat genotypes based on chemometric analysis and agro-physiological traits

Assessment of terminal heat tolerance ability of wheat genotypes based on chemometric analysis and agro-physiological traits