AI Applied to Volatile Organic Compound (VOC) Profiles from Exhaled Breath Air for Early Detection of Lung Cancer

Funding Information: This research was supported by funds from the Champalimaud Foundation through an internal grant in cooperation with Faculdade de Ci\u00EAncias e Tecnologia of Universidade Nova de Lisboa. Publisher Copyright: © 2024 by the authors.Volatile organic compounds (VOCs) are an increasingly meaningful method for the early detection of various types of cancers, including lung cancer, through non-invasive methods. Traditional cancer detection techniques such as biopsies, imaging, and blood tests, though effective, often involve invasive procedures or are costly, time consuming, and painful. Recent advancements in technology have led to the exploration of VOC detection as a promising non-invasive and comfortable alternative. VOCs are organic chemicals that have a high vapor pressure at room temperature, making them readily detectable in breath, urine, and skin. The present study leverages artificial intelligence (AI) and machine learning algorithms to enhance classification accuracy and efficiency in detecting lung cancer through VOC analysis collected from exhaled breath air. Unlike other studies that primarily focus on identifying specific compounds, this study takes an agnostic approach, maximizing detection efficiency over the identification of specific compounds focusing on the overall compositional profiles and their differences across groups of patients. The results reported hereby uphold the potential of AI-driven techniques in revolutionizing early cancer detection methodologies towards their implementation in a clinical setting.publishersversionpublishe

Relation between silver nanoparticle formation rate and antioxidant capacity of aqueous plant leaf extracts

Correlation between the antioxidant capacity and silver nanoparticle formation rates of pomegranate (Punica granatum), quince (Cydonia oblonga), chestnut (Castanea sativa), fig (Ficus carica), walnut (Juglans cinerea), black mulberry (Morus nigra), and white mulberry (Morus alba) leaf extracts is investigated at a fixed illumination. Silver nanoparticles formed in all plant leaf extracts possess round shapes with average particle size of 15 to 25 nm, whereas corresponding surface plasmon resonance peak wavelengths vary between 422nm and 451 nm. Cupric reducing antioxidant capacity technique is used as a reference method to determine total antioxidant capacity of the plant leaf extracts. Integrated absorbance over the plasmon resonance peaks exhibits better linear relation with antioxidant capacities of various plant leaf extracts compared to peak absorbance values, with correlation coefficient values of 0.9333 and 0.7221, respectively

Understanding the vibrational spectra of crystalline isoniazid: Raman, IR and INS spectroscopy and solid-state DFT study

This work presents a comprehensive spectroscopic analysis of crystalline isoniazid, one of the main drugs in tuberculosis chemotherapy, using a blend of spectroscopic and computational methods. Mid- and far-infrared, Raman, and inelastic neutron scattering spectroscopies, with contribution of isotopic substitution are combined with discrete and periodic DFT quantum chemical calculations. This combined approach successfully reproduces the whole spectral range, allowing a sound assignment of all the vibrational bands. Previous misassignments have been corrected and several spectral features of isoniazid crystal are reported for the first time. Virtues and limitations of the computational approach (periodic and discrete) are also discussed in light of the present state-of-the-art in the field.publishe

Layered Double Hydroxide Nanocluster: Aqueous, Concentrated, Stable, and Catalytically-Active Colloids towards Green Chemistry

Increasing attention has been dedicated to the development of nanomaterials rendering green and sustainable processes, which avail in benign aqueous reaction media. Herein, we demonstrate the synthesis of a novel family of green nanomaterials, layered double hydroxide (LDH) nanoclusters, which are concentrated (98.7 g/L in aqueous solvent), stably-dispersed (transparent sol for >2 weeks), and catalytically-active colloids of nano LDHs (isotropic shape with the size of 7.8 nm by SAXS). Proof-of-concept applications revealed that the LDH nanocluster works as a solid basic catalyst and allows easy-separation from solvents of catalytic reactions, confirming the nature of nanocatalysts. The present work closely investigates the unique physical/chemical features of this colloid, the formation mechanism, and the capability as basic nanocatalysts in benign aqueous reaction systems

Catalytic performance of bulk and colloidal Co/Al layered double hydroxide with Au nanoparticles in aerobic olefin oxidation

A Co/Al layered double hydroxide material was synthesized in both bulk and exfoliated (colloidal) forms. Anion exchange with methionine allowed immobilization of Au nanoparticles previously prepared by a biomimetic method using an anti-oxidant tea aqueous extract to reduce the Au salt solution. The catalytic performance of bulk and exfoliated clays Au-hybrid materials was assessed in aerobic olefin epoxidation. Both catalysts were very active towards the epoxide products and with very interesting substrate conversion levels after 80 h reaction time. The Au-exfoliated material, where the nanosheets work as large ligands, yielded higher product stereoselectivity in the case of limonene epoxidation. This arises from a confined environment around the Au nanoparticles wrapped by the clay nanosheets modulating access to the catalytic active centres by reagents. Mechanistic assessment was also accomplished for styrene oxidation by DFT methodspublishe

Depression in medical students: insights from a longitudinal study

Background: Factors associated with depression of medical students are poorly understood. The purpose of this study is to determine the prevalence of depression in medical students, its change during the course, if depression persists for affected students, what are the factors associated with depression and how these factors change over time. Methods: A prospective, longitudinal observational study was conducted at the Medical School of the University of Minho, Portugal, between academic years 2009-2010 to 2012-2013. We included students who maintained their participation by annually completing a questionnaire including Beck Depression Inventory (BDI). Anxiety and burnout were assessed using the State Trait Anxiety Inventory and Maslach Burnout Inventory. Surveys on socio-demographic variables were applied to evaluate potential predictors, personal and academic characteristics and perceived difficulties. ANOVA with multiple comparisons were used to compare means of BDI score. The medical students were organized into subgroups by K-means cluster analyses. ANOVA mixed-design repeated measurement was performed to assess a possible interaction between variables associated with depression. Results: The response rate was 84, 92, 88 and 81% for academic years 2009-2010, 2010-2011,2011-2012 and 2012/2013, respectively. Two hundred thirty-eight medical students were evaluated longitudinally. For depression the prevalence ranged from 21.5 to 12.7% (academic years 2009/2010 and 2012/2013). BDI scores decreased during medical school. 19.7% of students recorded sustained high BDI over time. These students had high levels of trait-anxiety and choose medicine for anticipated income and prestige, reported more relationship issues, cynicism, and decreased satisfaction with social activities. Students with high BDI scores at initial evaluation with low levels of trait-anxiety and a primary interest in medicine as a career tended to improve their mood and reported reduced burnout, low perceived learning problems and increased satisfaction with social activities at last evaluation. No difference was detected between men and women in the median BDI score over time. Conclusions: Our findings suggest that personal factors (anxiety traits, medicine choice factors, relationship patterns and academic burnout) are relevant for persistence of high levels of BDI during medical training. Medical schools need to identity students who experience depression and support then, as early as possible, particularly when depression has been present over time.info:eu-repo/semantics/publishedVersio

Spatiotemporal evolution of U and Th isotopes in a mine effluent highly polluted by Acid Mine Drainage (AMD)

The spatiotemporal evolution of both U and Th isotopes in a mine effluent highly polluted by acid mine drainage (AMD) was evaluated. The acidic tributary, which born from the outflows of an abandoned sulfide mine, flows into the Odiel River. AMD comprises an important source of natural radionuclides, presenting concentrations of 238U and 232Th, two and four orders of magnitude higher, respectively, than the background values of surface continental waters. These natural radionuclides behave conservatively along the mine effluent (pH < 2.5) throughout the hydrological year. Under AMD conditions uranium is in the hexavalent state U(VI) and the main dissolved species are uranyl sulfate complexes. The polluted tributary has a significant impact on the Odiel River acidifying its waters during the low flow season and increasing up to one order of magnitude the activity concentrations of U and Th isotopes. U presented a conservative behavior in the Odiel River during the low flow season (pH ≈ 3), however it is removed from the liquid phase in the wet season (pH ≈ 6), probably due its coprecipitation/adsorption onto Al-phases. Th shows a high sensitivity to small increases of pH, and it is strongly coprecipitated/adsorbed with or onto Fe-oxyhydroxydizes in the river.This research was funded by the University of Huelva and the Operative FEDER Program-Andalucía 2014–2020 (UHU-1255876, UHU-202020); The European Regional Development Fund through the Agencia Estatal de Investigaci´on (research grant PID2020–116461RBC21 and 116461RA-C22), and the Andalusian government (I+D+i- JAPAIDI-Retos project PY20_00096). Jos´e Luis Guerrero thank the Spanish Ministry of Universities for the Margarita Salas research grant. Funding for open access charge: Universidad de Huelva / CBUA

Resveratrol and Viscum album anticancer effect in canine mammary tumor cell lines

Mammary gland tumors are the most common neoplasms in female intact dogs and share some biological and histopathological aspects with those in women with breast cancer, making them a good model in comparative oncology. Resveratrol is a polyphenol found in several plants, and some studies have indicated that it acts in the neoplastic process as an anticancer drug. Viscum album is a hemiparasitic plant widely used as an adjuvant treatment for cancer in some countries. Thus, this study aimed to evaluate the antitumor potential of resveratrol and homeopathic Viscum album together and separately using two previously characterized canine mammary tumor cell lines (UNESP-CM9 and UNESP-CM60). The cell viability test (MTT) was performed, which revealed an IC50 of 3.11 μl/100 ml for UNESP-CM9 and 2.993 μl/100 ml for UNESP-CM60 for Viscum album, and for resveratrol, the IC50 was 281.6 μM for UNESP-CM9 and 105.5 μM for UNESP-CM60. The combination of both natural compounds led to tumor cell death at a lower IC50. The cell migration assay demonstrated an increase in cell migration time with both treatments. UNESP-CM9 closed 35.66% of the wounds in the control group and 15.51% of the wounds in the viscum group, while UNESP-CM60 closed 39.46% of the wounds in the control group and 19.95% of the wounds in the viscum group and 2.41% of the wounds in the resveratrol group. Thus, these two compounds have antitumor potential, making them possible alternatives to conventional treatments

Water in Deep Eutectic Solvents: New Insights From Inelastic Neutron Scattering Spectroscopy

The effect of water on the physicochemical properties of deep eutectic solvents (DES) is a trending research topic. In this work, inelastic neutron scattering (INS) spectroscopy, was used to probe intermolecular interactions in the water-deep eutectic solvent mixtures for the cases of choline chloride (the hydrogen bond acceptor) and three different hydrogen bond donors, with different degrees of acidity: urea, glycerol and lactic acid. It was found that quenching samples in liquid nitrogen is a procedure that may retain the liquid phase morphology of DES at the low temperatures required by INS spectroscopy. The three studied systems share the preference of water molecules to bind to chloride anion, as predicted by numerous molecular dynamics simulations. Despite this similarity, the three systems present several distinct INS features upon water addition that are related to their unique properties and structure at the molecular level. In the choline chloride:urea system, water molecules promote a strengthening of hydrogen bonds with the NH and OH donors, while for the choline chloride:lactic acid system INS probed the existence of solvated DES clusters instead of specifically interfering water molecules. This study takes advantage from the unique capabilities of INS and paves the way for future studies in these systems.publishe