Ground-Based MAX-DOAS Observation of Trace Gases from 2019 to 2021 in Huaibei, China

With the spread of the COVID-19 pandemic and the implementation of closure measures in 2020, population mobility and human activities have decreased, which has seriously impacted atmospheric quality. Huaibei City is an important coal and chemical production base in East China, which faces increasing environmental problems. The impact of anthropogenic activities on air quality in this area was investigated by comparing the COVID-19 lockdown in 2020 with the normal situation in 2021. Tropospheric NO2, HCHO and SO2 column densities were observed by ground-based multiple axis differential optical absorption spectroscopy (MAX-DOAS). In situ measurements for PM2.5, NO2, SO2 and O3 were also taken. The observation period was divided into four phases, the pre-lockdown period, phase 1 lockdown, phase 2 lockdown and the post-lockdown period. Ground-based MAX-DOAS results showed that tropospheric NO2, HCHO and SO2 column densities increased by 41, 14 and 14%, respectively, during phase 1 in 2021 vs. 2020. In situ results showed that NO2 and SO2 increased by 59 and 11%, respectively, during phase 1 in 2021 vs. 2020, but PM2.5 and O3 decreased by 15 and 17%, respectively. In the phase 2 period, due to the partial lifting of control measures, the concentration of pollutants did not significantly change. The weekly MAX-DOAS results showed that there was no obvious weekend effect of pollutants in the Huaibei area, and NO2, HCHO and SO2 had obvious diurnal variation characteristics. In addition, the relationship between the column densities and wind speed and direction in 2020 and 2021 was studied. The results showed that, in the absence of traffic control in 2021, elevated sources in the Eastern part of the city emitted large amounts of NO2. The observed ratios of HCHO to NO2 suggested that tropospheric ozone production involved NOX-limited scenarios. The correlation analysis between HCHO and different gases showed that HCHO mainly originated from primary emission sources related to SO2. © 2023 by the authors.

Pterin interactions with gold clusters: A theoretical study

Gold (Au) nanoclusters (NCs) are novel materials with low cytotoxicity and high chemical stability. These properties are in high demand during the bioimaging. Moreover, the optical properties of gold clusters allow to use them as colorimetric and luminescent bionanosensors. Pterins are low molecular weight organic compounds, which are used in medicine as biomarkers of phenylketonuria, vitiligo, inflammation and immune system activation, cancer, COVID-19, etc. We have investigated the possibility of gold nanosensors usage to detect pterin (Ptr). Ptr-Aunq structures (n = 1–6;q = 0–2) Gibbs energy of complexation (Eb) have been obtained using density functional theory. The highest Eb was determined for the complexes of Au62+ and Au32+ in acidic and alkaline aqueous solution, respectively. The detection of pterin with gold clusters seems to be prospective using both colorimetric and fluorescent detection because of the intense S0→S1 transition in the absorption spectrum of the Au5+ complex. Raman detection of pterin should be performed at alkaline pH because of the dramatic changes in the spectrum of Ptr−1 upon the addition of Au clusters. We believe that these tunable changes of the pterin spectra due to Au clusters and nanoparticles attachment could be exploited in further studies on nanosensor design. © 2023

DFT, ADMET, molecular docking and molecular dynamics studies of pyridoxal

We report in silico studies of pyridoxal, which is of interest both as a precursor for further functionalization due to the presence of the aldehyde functionality, as well as a bioactive compound. So far, the crystal structure of pyridoxal has not been reported and, thus, we have optimized its structure both under water solvation and in gas phase using the DFT calculations. Under water solvation conditions the optimized structure of pyridoxal is 7.62 kcal/mol more favorable in comparison to that in gas phase. The DFT calculations were also applied to verify optical and electronic properties of the optimized structure of pyridoxal in water. The HOMO and LUMO were revealed to subtract a set of descriptors of the so-called global chemical reactivity as well as to probe pyridoxal as a potential corrosion inhibitor for some important metals used in implants. The title compound exhibits the best electron charge transfer from the molecule to the surface of Ni and Co. Some biological properties of pyridoxal were evaluated using the respective on-line tools. Molecular docking was additionally applied to study interaction of pyridoxal with some SARS-CoV-2 proteins as well as one of the monkeypox proteins. It was established that the title compound is active against all the applied proteins with the most efficient interaction with nonstructural protein 15 (endoribonuclease) and Omicron Spike protein of SARS-CoV-2. Pyridoxal was found to be also active against the studied monkeypox protein. Interaction of pyridoxal with nonstructural protein 15 (endoribonuclease) was further studied using molecular dynamics simulation.Copyright © 2023 Indian Chemical Society

Dendric nanostructures for SARS-CoV-2 proteins detection based on surface enhanced infrared absorption spectroscopy.

Infrared spectroscopy is a non-destructive and rapid characterization tool that can distinguish different viral proteins by spectral details. However, traditional infrared spectroscopy has insufficient absorption signal intensity contrast when measuring low-concentration samples. In this work, surface enhanced infrared absorption (SEIRA) spectroscopy is proposed by deploying a novel nanostructure array as SEIRA substrates. An array of gold dendric nanostructures are designed and fabricated with a precision resonance control to achieve surface enhancement covering a broadband molecular "finger-print" region. The spectral positions of the multiple resonances accurately correspond to the characteristic absorption peaks of the SARS-CoV-2 proteins. An approach for SARS-CoV-2 protein detection based on SEIRA spectroscopy is then proposed. A low concentration detection of 40 µg/ml diluted SARS-CoV-2 nucleocapsid protein is experimentally demonstrated and the enhancement factor (EF) achieved is in good agreement with simulation results. The SEIRA methodology based on broadband resonance nanostructure design provides a systematic approach for sensitive, non-destructive and rapid protein molecular detection, which could be extended to various kind of molecular characterization and biomedical diagnostics.

Terahertz Detection of Deoxyribonucleic Bases, Viruses and Nano Particles

A metamaterial composed of diamond-shaped (70 μm X 35 μm) copper patches was designed and used to detect nanoparticles with 0.75-1.1 terahertz transmission spectroscopy. Deoxyribonucleic acid (DNA) bases adenine, thymine, cytosine, and guanine were detected and identified. Cytosine showed 1.7 dB higher absorption around 0.975 THz than the other bases. SARS-CoV-2 infected saliva showed different spectrum and -10 dB higher absorption than uninfected saliva over 0.75-1.1 THz. Other nanoparticles consisting of 100-500 nm antimony, carbon black, zeolite aluminosilicate molecular sieves), Terfenol-D (Tb0.3 Dy0.7Fe2), Cu2s,Ag2S, dust collected from bench tops, 10-100 μm size diamond particles, red polystyrene beads, iron particles and graphene sheets were also tested. Sensor sensitivity for uninfected saliva was 0.3 dB/ng and for infected saliva was 0.8 dB/ng. The metamaterial surface studied here enables detection of airborne particles larger than 10 μm in diameter. © 2022 IEEE.

Characterizing viral samples using machine learning for Raman and absorption spectroscopy.

Machine learning methods can be used as robust techniques to provide invaluable information for analyzing biological samples in pharmaceutical industries, such as predicting the concentration of viral particles of interest in biological samples. Here, we utilized both convolutional neural networks (CNNs) and random forests (RFs) to predict the concentration of the samples containing measles, mumps, rubella, and varicella-zoster viruses (ProQuad®) based on Raman and absorption spectroscopy. We prepared Raman and absorption spectra data sets with known concentration values, then used the Raman and absorption signals individually and together to train RFs and CNNs. We demonstrated that both RFs and CNNs can make predictions with R2 values as high as 95%. We proposed two different networks to jointly use the Raman and absorption spectra, where our results demonstrated that concatenating the Raman and absorption data increases the prediction accuracy compared to using either Raman or absorption spectrum alone. Additionally, we further verified the advantage of using joint Raman-absorption with principal component analysis. Furthermore, our method can be extended to characterize properties other than concentration, such as the type of viral particles.

Altered lung physiology in two cohorts after COVID-19 infection as assessed by computed cardiopulmonography.

The longer-term effects of COVID-19 on lung physiology remain poorly understood. Here, a new technique, computed cardiopulmonography (CCP), was used to study two COVID-19 cohorts (MCOVID and C-MORE-LP) at both ∼6 and ∼12 mo after infection. CCP is comprised of two components. The first is collection of highly precise, highly time-resolved measurements of gas exchange with a purpose-built molecular flow sensor based around laser absorption spectroscopy. The second component is estimation of physiological parameters by fitting a cardiopulmonary model to the data set. The measurement protocol involved 7 min of breathing air followed by 5 min of breathing pure O₂. One hundred seventy-eight participants were studied, with 97 returning for a repeat assessment. One hundred twenty-six arterial blood gas samples were drawn from MCOVID participants. For participants who had required intensive care and/or invasive mechanical ventilation, there was a significant increase in anatomical dead space of ∼30 mL and a significant increase in alveolar-to-arterial Po₂ gradient of ∼0.9 kPa relative to control participants. Those who had been hospitalized had reductions in functional residual capacity of ∼15%. Irrespectively of COVID-19 severity, participants who had had COVID-19 demonstrated a modest increase in ventilation inhomogeneity, broadly equivalent to that associated with 15 yr of aging. This study illustrates the capability of CCP to study aspects of lung function not so easily addressed through standard clinical lung function tests. However, without measurements before infection, it is not possible to conclude whether the findings relate to the effects of COVID-19 or whether they constitute risk factors for more serious disease.NEW & NOTEWORTHY This study used a novel technique, computed cardiopulmonography, to study the lungs of patients who have had COVID-19. Depending on severity of infection, there were increases in anatomical dead space, reductions in absolute lung volumes, and increases in ventilation inhomogeneity broadly equivalent to those associated with 15 yr of aging. However, without measurements taken before infection, it is unclear whether the changes result from COVID-19 infection or are risk factors for more severe disease.

Detection of Aircraft Emissions Using Long-Path Differential Optical Absorption Spectroscopy at Hefei Xinqiao International Airport

Airport emissions have received increased attention because of their impact on atmospheric chemical processes, the microphysical properties of aerosols, and human health. At present, the assessment methods for airport pollution emission mainly involve the use of the aircraft emission database established by the International Civil Aviation Organization, but the emission behavior of an engine installed on an aircraft may differ from that of an engine operated in a testbed. In this study, we describe the development of a long-path differential optical absorption spectroscopy (LP-DOAS) instrument for measuring aircraft emissions at an airport. From 15 October to 23 October 2019, a measurement campaign using the LP-DOAS instrument was conducted at Hefei Xinqiao International Airport to investigate the regional concentrations of various trace gases in the airport’s northern area and the variation characteristics of the gas concentrations during an aircraft’s taxiing and take-off phases. The measured light path of the LP-DOAS passed through the aircraft taxiway and the take-off runway concurrently. The aircraft’s take-off produced the maximum peak in NO2 average concentrations of approximately 25 ppbV and SO2 average concentrations of approximately 8 ppbV in measured area. Owing to the airport’s open space, the pollution concentrations decreased rapidly, the overall levels of NO2 and SO2 concentrations in the airport area were very low, and the maximum hourly average NO2 and SO2 concentrations during the observation period were better than the Class 1 ambient air quality standards in China. Additionally, we discovered that the NO2 and SO2 emissions from the Boeing 737–800 aircraft monitored in this experiment were weakly and positively related to the age of the aircraft. This measurement established the security, feasibility, fast and non-contact of the developed LP-DOAS instrument for monitoring airport regional concentrations as well as NO2 and SO2 aircraft emissions during routine airport operations without interfering with the normal operation of the airport.

Towards a New MAX-DOAS Measurement Site in the Po Valley: NO2 Total VCDs

Multi-AXis Differential Optical Absorption Spectroscopy (MAX-DOAS) instruments are used worldwide to retrieve pollutant information from visible (VIS) and ultra-violet (UV) diffuse solar spectra. A similar instrument, able to meet the Fiducial Reference Measurements for DOAS (FRM4DOAS) standard requirements, is not yet present in the Po Valley (Italy), one of the most polluted regions in Europe. Our purpose is to close this gap exploiting the SkySpec-2D, a FRM4DOAS-compliant MAX-DOAS instrument bought by the Italian research institute CNR-ISAC in May 2021. As a first step, SkySpec-2D was involved in two measurement campaigns to assess its performance: the first one in August 2021 in Bologna where TROPOGAS, a research-grade custom-built MAX-DOAS instrument is located;the second one in September 2021 at the BAQUNIN facility at La Sapienza University (Rome) near the Pandora#117 instrument. Both campaigns revealed a good quality of SkySpec-2D measurements. Indeed, good agreement was found with TROPOGAS (correlation 0.77), Pandora#117 (correlation 0.9) and satellite (TROPOMI and OMI) measurements. Having assessed its performance, the SkySpec-2D was permanently moved to the “Giorgio Fea” observatory in San Petro Capofiume, located in the middle of the Po Valley, where it has been continuously acquiring zenith and off-axis diffuse solar spectra from the 1 October 2021. Nowadays, its MAX-DOAS measurements are routinely provided to the FRM4DOAS team with the purpose to be soon included in the FRM4DOAS validation network.

Label-free laser spectroscopy for respiratory virus detection: A review.

Infectious diseases are among the most severe threats to modern society. Current methods of virus infection detection based on genome tests need reagents and specialized laboratories. The desired characteristics of new virus detection methods are noninvasiveness, simplicity of implementation, real-time, low cost and label-free detection. There are two groups of methods for molecular biomarkers' detection and analysis: (i) a sample physical separation into individual molecular components and their identification, and (ii) sample content analysis by laser spectroscopy. Variations in the spectral data are typically minor. It requires the use of sophisticated analytical methods like machine learning. This review examines the current technological level of laser spectroscopy and machine learning methods in applications for virus infection detection.

Implementation of a coplanar-waveguide chip for the measurement of EM wave absorption spectrum of SARS-Cov-2 virus

Currently, aerosol is considered as the major route for severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) transmission. A safe sterilization method with an excellent penetration capability and ability to sterilize free spaces is urgently needed. Previously it has been experimentally demonstrated that microwave-based sterilization can effectively inactivate the H3N2 Influenza A virus through the structure-resonant energy transfer (SRET) effect with a radiation field intensity following the IEEE standard. In order to utilize the same mechanism to inactivate the SARS-CoV-2 virus, firstly, the structural resonant frequencies with electromagnetic (EM) waves have to be identified. In this paper we report our design and implementation of a spectrum measurement chip utilizing the coplanar waveguide with pre-printed mask. With the mask, the repeatability of the insertion loss measurement can be well-controlled. Our microwave absorption spectra results revealed that the coplanar-waveguide chip can identify the resonant microwave frequencies of difference viruses, including the SARS-CoV-2 viruses, highlighting the potential applications for not only the virus detection but also the safe and non-thermal sterilization of public spaces. During the presentation, we will also report the resonant EM wave frequencies of various corona viruses monitored by the aforementioned chip. Copyright © 2022 SPIE.

Air Quality in Two Northern Greek Cities Revealed by Their Tropospheric NO2 Levels

In this article, we aim to show the capabilities, benefits, as well as restrictions, of three different air quality-related information sources, namely the Sentinel-5Precursor TROPOspheric Monitoring Instrument (TROPOMI) space-born observations, the Multi-Axis Differential Optical Absorption Spectroscopy (MAX-DOAS) ground-based measurements and the LOng Term Ozone Simulation-EURopean Operational Smog (LOTOS-EUROS) chemical transport modelling system simulations. The tropospheric NO2 concentrations between 2018 and 2021 are discussed as air quality indicators for the Greek cities of Thessaloniki and Ioannina. Each dataset was analysed in an autonomous manner and, without disregarding their differences, the common air quality picture that they provide is revealed. All three systems report a clear seasonal pattern, with high NO2 levels during wintertime and lower NO2 levels during summertime, reflecting the importance of photochemistry in the abatement of this air pollutant. The spatial patterns of the NO2 load, obtained by both space-born observations and model simulations, show the undeniable variability of the NO2 load within the urban agglomerations. Furthermore, a clear diurnal variability is clearly identified by the ground-based measurements, as well as a Sunday minimum NO2 load effect, alongside the rest of the sources of air quality information. Within their individual strengths and limitations, the space-borne observations, the ground-based measurements, and the chemical transport modelling simulations demonstrate unequivocally their ability to report on the air quality situation in urban locations.

A Computational Study of COVID-19 Detection using Colorimetric Plasmonic Sensors

Traditional molecular techniques for COVID-19 viral detection are time-consuming and can exhibit a high probability of false negatives. In this work, we present a computational study of COVID-19 detection using plasmonic gold nanoparticles. The resonance wavelength of a COVID-19 virion was recently estimated to be in the near-infrared region. By engineering gold nanospheres to bind with the outer surface of the COVID-19 virus specifically, the resonance frequency can be shifted to the visible range (380 nm-700 nm). Moreover, we show that broadband absorption will emerge in the visible spectrum when the virus is partially covered with gold nanoparticles at a certain percentage. This broadband absorption can be used to guide the development of an efficient and accurate colorimetric plasmon sensor for COVID-19 detection. © 2021 IEEE.

Identification and Characterization of Peruvian Native Bacterial Strains as Bioremediation of Hg-Polluted Water and Soils Due to Artisanal and Small-Scale Gold Mining in the Secocha Annex, Arequipa

The water and soils pollution due to mercury emissions from mining industries represents a serious environmental problem and continuous risk to human health. Although many strategies have been designed for the recovery or elimination of this metal from environmental sources, microbial bioremediation has proven to be the most effective and environmentally friendly strategy and thus control heavy metal contamination. The main objective of this work, using native bacterial strains obtained from contaminated soils of the Peruvian region of Secocha, was to identify which of these strains would have growth capacity on mercury substrates to evaluate their adsorption behavior and mercury removal capacity. Through a DNA analysis (99.78% similarity) and atomic absorption spectrometry, the Gram-positive bacterium Zhihengliuella alba sp. T2.2 was identified as the strain with the highest mercury removal capacity from culture solutions with an initial mercury concentration of 162 mg·L−1. The removal capacity reached values close to 39.5% in a period of incubation time of 45 days, with maximum elimination efficiency in the first 48 h. These results are encouraging and show that this native strain may be the key to the bioremediation of water and soils contaminated with mercury.

Vibrational spectroscopic characterization and structural investigations of Cepharanthine, a natural alkaloid

Cepharanthine, a natural alkaloid obtained from the Stephania cepharantha Hayata plant, that has antitumor, anti-inflammatory, antioxidative, antiparasitic, and antiviral properties, has been widely used for many years to treat a wide variety of diseases in Japan. However, to elucidate its mechanism of action needs further study. This study aimed to enlighten the molecular structure, and the anticancer and antiviral action mechanisms of Cepharanthine. To evaluate the molecular structure of Cepharanthine, conformational analysis was performed using the DFT/B3LYP with 6-31G(d,p) basis set. The obtained most stable molecular geometry was then optimized at the DFT/B3LYP/6-311++G(d,p) level of theory. The observed IR and Raman bands were compared with harmonic vibrational frequencies of the optimized structure of cepharanthine, calculated using the same level of theory, and assigned on the base of potential energy distribution (PED). The experimental UV-Vis absorption spectrum was recorded and compared with the simulated Time Dependent (TD-DFT/B3LYP/6-311++G(d,p)) method. Moreover, 1H and 13C NMR spectra has been calculated and compared by the experimental spectra. To reveal pharmacological importance of Cepharanthine, a molecular docking study was performed with NF-κB (nuclear factor kappa-light-chain-enhancer of activated B cells) receptor which controls transcription of DNA, cytokine production and cell survival. Molecular docking simulations revealed that Cepharanthine showed strong binding affinity to NF-κB receptor (ΔG = - 8.9 kcal/mol). In addition, to enlight the antiviral properties of cepharantine and to explore the possibility of its use in the treatment of COVID-19, the interactions of cepharanthine with ACE2, apo and holo forms of COVID-19 main protease enzyme (Mpro) and spike glycoprotein of SARSCoV-2 receptors were investigated. © 2022 Elsevier B.V.

Evaluation and Study of Danao Flood Canal and BaiShou Bay Sediment in Huizhou under COVID -19 Epidemic

The COVID-19 epidemic has had a huge impact on human society, providing an opportunity for human beings to reflect on environmental governance. The sediment samples were collected from the Diversion Channel and Baishou Bay in Huizhou to analyze the element speciation distribution and pollution status. By graphite furnace atomic absorption spectrometry, atomic fluorescence spectrophotometry, flame atomic absorption Spectrophotometric methods to determine the content of the bottom sediments. The single factor index method, the Nemero comprehensive index method, the pollution load index method and the coefficient of variation analysis method were used to analyze. This study on the river bottom sediments of Huizhou is significant environmental effects of harmful elements. © 2021 Kriedt Enterprises Ltd. All right reserved.

Plasma and photon technologies against bio-factors, dangerous to human being

Possible plasma and photonic methods and devices for monitoring and preventing dangerous infections and human diseases are presented. In experiments with different types of atmospheric pressure discharges in different gases, the significant bactericidal effect was found. The prototype of device based on the method of absorption spectroscopy for detecting human diseases by biomarkers in the exhaled air has been proposed and tested. The importance of the plasma technology of deposition of coatings by magnetron sputtering for the creation of anti-covid masks and high-quality optics (mirrors) for photon monitoring devices is emphasized. © 2021 Institute of Physics Publishing. All rights reserved.

Increased Photostability of the Integral mRNA Vaccine Component N1 -Methylpseudouridine Compared to Uridine.

N1 -Methylation of pseudouridine (m1 ψ) replaces uridine (Urd) in several therapeutics, including the Moderna and BioNTech-Pfizer COVID-19 vaccines. Importantly, however, it is currently unknown if exposure to electromagnetic radiation can affect the chemical integrity and intrinsic stability of m1 ψ. In this study, the photochemistry of m1 ψ is compared to that of uridine by using photoirradiation at 267 nm, steady-state spectroscopy, and quantum-chemical calculations. Furthermore, femtosecond transient absorption measurements are collected to delineate the electronic relaxation mechanisms for both nucleosides under physiologically relevant conditions. It is shown that m1 ψ exhibits a 12-fold longer 1 ππ* decay lifetime than uridine and a 5-fold higher fluorescence yield. Notably, however, the experimental results also demonstrate that most of the excited state population in both molecules decays back to the ground state in an ultrafast time scale and that m1 ψ is 6.7-fold more photostable than Urd following irradiation at 267 nm.

Study the Effect of UVC Radiation on Specific Regions of the SARS-CoV-2 Coronavirus Genome Encoding the Synthesis of Structural Proteins

The COVID19 pandemic that terrorizes the world with terrible aggression calls for the urgent finding of tools that would quickly inactivate viruses in the environment to reduce the chance of aerosol infection and contact transmission. For the inactivation of SARS – CoV – 2 viruses we used LEDs with maximum emission on the wavelength 255 ± 5 nm. All sources of UVC bactericidal radiation have emission peaks close to the center of the DNA and RNA absorption spectrum and may underlie devices and therapies to disrupt the spread of infection. We studied the inactivation of SARS – CoV – 2 viruses by annihilating the structural components of the viruses that manifest in the amplification process in the PCR procedure. © 2022, The Author(s), under exclusive license to Springer Nature Switzerland AG.