Predicting high-resolution air quality using machine learning: Integration of large eddy simulation and urban morphology data.

Accurately predicting air pollutants, especially in urban areas with well-defined spatial structures, is crucial. Over the past decade, machine learning techniques have been widely used to forecast urban air quality. However, traditional machine learning approaches have limitations in accuracy and interpretability for predicting pollutants. In this study, we propose a convolutional neural network (CNN) model to predict the spatial distribution of CO concentration in Nanjing urban area at 10 m resolution. Our model incorporates various factors as input, such as building height, topography, emissions, and is trained against the outputs simulated by the parallelized large-eddy simulation model (PALM). The PALM model has 48 different scenarios that varied in emissions, wind speeds, and wind directions. The results display a strong consistency between the two models. Furthermore, we evaluate the performance of our model using a 10-fold cross-validation and out-of-sample cross-validation approach. This yields a robust correlation (with both R2 > 0.8) and a low RMSE between the CO predicted by the PALM and CNN models, which demonstrates the generalization capability of our CNN model. The CNN can extract crucial features from the resulted weight contribution map. This map indicates that the CO concentration at a location is more influenced by nearby buildings and emissions than distant ones. The interpretable patterns uncovered by our model are related to neighborhood effects, wind speeds, directions, and the impact of orientation on urban CO distribution. The model also shows high prediction accuracy (R > 0.8) when applied to another city. Overall, the integration of our CNN framework with the PALM model enhances the accuracy of air quality predictions, while enabling a fluid dynamic laws interpretation, providing effective tools for air quality management.

Study on Improving Loess Properties with Permeable Polymer Materials.

Loess has strong water sensitivity, strong collapsibility, and low strength resulting in failures such as landslides, due to its loose structure. In order to improve the loess characteristics and to better meet the needs of engineering, a colorless, transparent, and permeable composite material is proposed in this paper. Water stability, erosion, unconfined compression, and triaxial tests were conducted to investigate the change of the strength properties and soil erosion resistance. The water sensitivity and strength properties of the loess are significantly improved as the stabilizer concentration increases. When scoured for 20 min, the erosion rates of the reinforced and the unreinforced soil were 95% and 6.25%, respectively, and demonstrated a 15.12 times reduction in erosion rates. The optimal concentration of the mixed solution is 0.6%. The triaxial test, CT, and SEM scanning tests were used to reveal the intrinsic mechanisms. The results demonstrated that the internal friction angle of the reinforced soil increases from 28.09° to 30.57°, and the cohesion changes from 25 kPa to 37.4 kPa. A large number of pores with a diameter of 900-1000 µm are reduced to 0-200 µm, and some pores with a length greater than 600 µm reduce to a length of less than 200 µm; The agglomeration and cementation, the filling of pores, and the formation of membrane structures have contributed greatly to the improvement of loess properties. Furthermore, the newly composite material has significant application potential needed to stabilize soil.

Whole Transcriptome RNA Sequencing Identified circ_022743, circ_052666, and circ_004452 Were Associated with Colon Cancer Development.

The objective of this study was to identify the key circular RNAs (circRNAs) related to the development of colon cancer. High-throughput RNA sequencing on eight early-stage (ES) and eight later stage (LS) colon tumor tissues, and eight normal tissues, was performed. Differentially expressed circRNAs and differentially expressed mRNAs were identified. Functional enrichment analysis and the miRNA-circRNA-mRNA network were performed. In addition, the differential expression levels of key circRNAs were verified using real-time quantitative PCR (qPCR). In total, 408, 472, and 278 differentially expressed circRNAs were identified in ES versus normal control (N), LS versus N, and LS versus ES groups, respectively. Functional enrichment analysis showed that circ_052666 was significantly enriched in "extracellular matrix/receptor interaction"; circ_022743 was remarkably enriched in "neurotrophin signaling pathway"; and circ_004452 was observably enriched in "TGF-ß signaling pathway." Moreover, key miRNA-circRNA-mRNA relationships, such as hsa-miR-29b/c-3p-circ_052666-COL1A1 and hsa-miR-1294-circ_004452-left-right determination factor 1 (LEFTY1), were identified. Furthermore, qPCR showed consistent results with RNA sequencing. Our findings indicate that key circRNAs, such as circ_022743, circ_052666, and circ_004452, may be involved in colon cancer development, and could be used as potential biomarkers for the diagnosis and treatment of this disease.

Source apportionment and toxicity assessment of PM2.5-bound PAHs in a typical iron-steel industry city in northeast China by PMF-ILCR.

This study was designed to evaluate the occurrence and variation in concentrations, sources and cancer risk of PM2.5-bound PAHs. Airborne PM2.5-bound PAHs were sampled during a one-year campaign (2014-2015) in Anshan city, a typical iron and steel city in northeast China. A total of 374 PM2.5 samples were collected. A source-oriented positive matrix factorization (PMF) model and PAH diagnostic ratios were used to investigate the potential sources of PAHs in the atmospheric environment of Anshan, and the lifetime cancer risk of the population associated with PAHs through inhalation exposure was assessed by a PMF-ILCR model. Concentrations of PM2.5 and 16 PAHs ranged from 13.55 µg/m3 to 315.96 µg/m3 and 5.08 ng/m3 to 520.02 ng/m3, respectively. These values were higher in winter. PAH content from stationary sources and biomass combustion was higher than from other sources. Through the coefficient of divergence and localized PAH diagnostic ratio methods, we concluded that PM2.5-bound PAHs in Anshan originated mainly from the following sources: biomass combustion, vehicle emissions, fugitive dust, coking dust and natural gas emissions. Based on the source-oriented PMF model, coal combustion, fugitive dust, vehicle emissions, coking dust, and biomass combustion were the main sources contributing to PM2.5, accounting for 26.3%, 24.6%, 21.9%, 18.0%, and 6.3% of PM2.5, respectively. According to the PMF-ILCR model results, ILCR risks estimated for adults and children were respectively 1.19 × 10-5 and 8.55 × 10-6 in winter, higher than in other seasons, and higher than the threshold value (10-6). Together, vehicle emissions (diesel exhaust and gasoline exhaust), coal combustion and coking dust, contributed to over 86% of the cancer risk associated with PM2.5-bound PAHs exposure in Anshan.

[Characteristics and Source Apportionment of Carbon Components in Road Dust PM2.5 and PM10 During Spring in Tianjin Derived by Using the Quadrat Sampling Method].

In order to study the characteristics and sources of carbon fractions in PM2.5 and PM10 of road dust in Tianjin, samples of road dust were collected by the quadrat sampling method in April 2015 in Tianjin, and samples were re-suspended on filters by using a NK-ZXF sampler. A Thermal Optical Carbon Analyzer (IMPROVE-TOR) was employed to measure the concentrations of organic carbon (OC) and elemental carbon (EC), and the pollution characteristics and sources were investigated by non-parametric tests and OC/EC ratio, correlation, and cluster analyses. The results showed that ω(total carbon, TC) in PM2.5 of road dust amounted to 4.89% (secondary road) -18.83% (expressway), ω(OC) amounted to 3.57% (secondary road) -15.39% (expressway), and ω(EC) amounted to 1.32% (secondary road) -3.44% (expressway); meanwhile, ω(TC) in PM10 of road dust was 8.14% (secondary road) -19.71% (expressway), ω(OC) was 5.91% (secondary road) -16.28% (expressway), and ω(EC) was 1.96% (main road) -3.43% (expressway). The mass fraction of each carbon component for the expressway was relatively high, and that for the secondary trunk road was relatively low, which may have been due to the large traffic volume on the expressway and corresponding large amounts of exhaust emissions from motor vehicles, whereas there were fewer vehicles on the secondary trunk road. Additionally, ω(OC) was significantly larger than ω(EC) for all types of roads, and ω(EC) did not vary much among the different road types. The non-parametric tests of two related samples showed that there was no significant difference in the mass fraction of each carbon component between PM2.5 and PM10. The correlation analysis showed that the sources of OC and EC in road dust were roughly the same. The OC/EC ratio analysis and cluster analysis showed that the main sources of the carbon components in the dust of roads in Tianjin in spring were coal combustion, motor vehicle exhaust, and biomass burning.

[Characteristics and Sources of Carbon Components in PM2.5 During Autumn and Winter in Panjin City].

In order to study the pollution characteristics and sources of carbon in Panjin City during autumn and winter, PM2.5 samples were collected at three monitoring points in October 2016 and January 2017. Pollution characteristics and sources of carbon components in PM2.5 were analyzed by the OC/EC ratio method, EC tracer method, and principal component analysis method. The results showed that the PM2.5 concentration exceeded the ambient air quality standard (GB 3095-2012) and that the average concentrations of OC and EC were 10.02 µg·m-3 and 3.91 µg·m-3 in autumn, respectively, and 16.04 µg·m-3 and 5.62 µg·m-3 in winter. According to the OC/EC ratio method, the OC/EC ratios were more than 2.0 during the sampling periods, indicating that there was secondary pollution in autumn and winter. Spearman correlation analysis and linear fitting indicated that the OC and EC sources were complex in development zones and that secondary school and cultural park areas may have similar sources during autumn and winter. SOC was quantitatively estimated by the EC tracer method, with concentrations of 7.21 µg·m-3 and 23.07 µg·m-3 in autumn and winter, respectively. The absolute and relative errors of SOC uncertainty were 0.98 µg·m-3 and 14.00% in autumn, respectively, and 1.87 µg·m-3 and 8.21% in winter. Based on the method of principal component analysis, the carbon components in autumn and winter were mainly derived from coal combustion, biomass burning, and vehicle exhaust.

[Characteristics of Elements in PM2.5 and PM10 in Road Dust Fall During Spring in Tianjin].

To explore the element pollution characteristics and sources of road dust fall, road dust fall samples were collected during spring in Tianjin and suspended to obtain PM2.5 and PM10, 16 elements were analyzed, and then their characteristics, sources, and similarities were studied by nonparametric tests, the coefficient of divergence, and enrichment factor. The results showed that the mass fraction (1%-20%) in sequential order of the elements in PM2.5 and PM10 in Tianjin road dust fall were Si > Al > Ca > Fe > Mg > K > Na. The coefficient of divergence of elements in PM10 and PM2.5 was 0.06, indicating that the elements profiles of PM10 might be similar to PM2.5. The elements of Cd and Cr in PM10 and PM2.5 were at a high level of enrichment degree, and Zn, Cu, Pb, and As showed significant enrichment. The main sources of the elements in PM10 and PM2.5 road dust fall in Tianjin were soil dust, construction dust, traffic dust (motor vehicle exhaust, tire wear, and brake wear), and coal combustion.

[Characteristics and Source Apportionment of Water-soluble Inorganic Ions in Road Dust PM2.5 During Spring in Tianjin Using the Quadrat Sampling Method].

In order to collect comprehensive information regarding the characteristics and sources of the water-soluble inorganic ions in road dust (RD) PM2.5 in Tianjin, samples of road dust were collected in April 2015 in Tianjin, and then re-suspended on filters using a NK-ZXF sampler. The concentrations of the major water-soluble inorganic ions were analyzed by ion chromatography. A correlation analysis, ratio method, and principal component analysis were used to analyze the sources of RD PM2.5. The results showed that the total water-soluble inorganic ion concentration in Tianjin accounted for 6.13%±2.32%, varying with different road types. Na+, K+, Mg2+, and Ca2+ showed high homology. NO3-/SO42- revealed that the main source of PM2.5 was mostly attributed to fixed sources. The principal component analysis showed that the main sources of RD PM2.5 in Tianjin were coal combustion, mobile sources, biomass burning, and construction dust.

[Characteristics and Source Apportionment of Water-soluble Ions in PM2.5 During Winter in Panjin].

In order to study the characteristics and source of water-soluble ions in PM2.5 in Panjin, PM2.5 samples were collected at three sites in January of 2017, and the levels of eight ions (Na+, Mg2+, Ca2+, K+, NH4+, SO42-, Cl-, and NO3-) were determined by ICS-900 ion chromatograph. The characteristics of PM2.5, the water-soluble ion concentration, SOR and NOR calculation, and ion balance calculation were investigated, and a principal component analysis was conducted. The results showed that the concentration of PM2.5 and water-soluble ions followed a descending sequence of park > development zone > the second middle school. SO42-, NO3-, and NH4+ were the major components of the water-soluble ions at the three sampling sites. SOR and NOR values were all higher than 0.10, indicating that SO42- and NO3- were mainly converted from SO2 and NOx. The ion balance calculation demonstrated that the cationic and anion equivalents in Panjin had great correlation in winter. Further study showed that the atmosphere in the development zone presented as neutral and that in the cultural park and the second middle school presented as partially alkaline. The principal component analysis further indicated that the water-soluble ions were mainly derived from fuel combustion, biomass burning, secondary particles, and re-suspended dust in winter.

DNA methylation is a common molecular alteration in colorectal cancer cells and culture method has no influence on DNA methylation.

The present study aimed to explore whether culture method had an influence on DNA methylation in colorectal cancer (CRC). In the present study, CRC cells were cultured in two-dimensional (2D), three-dimensional (3D) and mouse orthotopic transplantation (Tis) cultures. Principal component analysis (PCA) was used for global visualization of the three samples. A Venn diagram was applied for intersection and union analysis for different comparisons. The methylation condition of 5'-C-phosphate-G-3' (CpG) location was determined using unsupervised clustering analysis. Scatter plots and histograms of the mean ß values between 3D vs. 2D, 3D vs. Tis and Tis vs. 2D were constructed. In order to explore the biological function of the genes, gene ontology and Kyoto Encyclopedia of Gene and Genomes (KEGG) pathway analyses were utilized. To explore the influence of culture condition on genes, quantitative methylation specific polymerase chain reaction (QMSP) was performed. The three samples connected with each other closely, as demonstrated by PCA. Venn diagram analysis indicated that some differential methylation positions were commonly shared in the three groups of samples and 16 CpG positions appeared hypermethylated in the three samples. The methylation patterns between the 3D and 2D cultures were more similar than those of 3D and Tis, and Tis and 2D. Results of gene ontology demonstrated that differentially expressed genes were involved in molecular function, cellular components and biological function. KEGG analysis indicated that genes were enriched in 13 pathways, of which four pathways were the most evident. These pathways were pathways in cancer, mitogen-activated protein kinase signaling, axon guidance and insulin signaling. Furthermore, QMSP demonstrated that methylation of mutL homolog, phosphatase and tensin homolog, runt-related transcription factor, Ras association family member, cadherin-1, O-6-methylguanine-DNA-methyltransferase and P16 genes had no obvious difference in 2D, 3D and Tis culture conditions. In conclusion, the culture method had no influence on DNA methylation in CRC cells.

DNA methylation is related to the occurrence of breast cancer and is not affected by culture conditions.

The present study aimed to explore the relationship between DNA methylation and breast cancer under different cell culture conditions. MCF­7 breast cancer cells were cultured in two­dimensional (2D), three­dimensional (3D) and orthotopic transplantation (Ti) adhesion substrates. Principal component analysis (PCA) was used for global visualization of these three samples. The methylation status of CpG sites was examined by unsupervised clustering analysis. Scatter plots and histograms were constructed from the mean ß­values from 3D vs. 2D, 3D vs. Ti and Ti vs. 2D analysis. In addition, analyses of Gene Ontology (GO) terms and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathways were conducted to explore the putative biological functions in which mutL homolog (MLH), phosphatase and tensin homolog (PTEN), runt­related transcription factor (RUNX), Ras association domain family (RASSF), cadherin 1 (CDH1), O­6­methylguanine­DNA methyltransferase (MGMT) and P16 may serve a role. Quantitative methylation­specific polymerase chain reaction (QMSP) was performed to determine the influence of culturing conditions on important gene expression. Results from PCA analysis indicated that the three samples were closely connected with each other. Venn diagrams revealed that certain differential methylation positions were common among the three sample groups, and 116 CpG positions were identified that appeared to be hypermethylated. The methylation patterns were more similar between 3D vs. 2D cultures compared with those between 3D vs. Ti or between Ti vs. 2D. Results of GO term and KEGG pathway analyses indicated that genes were enriched in four pathways, including transporter activity and G­protein coupled receptor activity. In addition, QMSP analysis identified no notable differences in the methylation status of MLH, PTEN, RUNX, RASSF, CDH1, MGMT and P16 under 2D, 3D and Ti culture conditions. In conclusion, abnormal DNA methylation is related with breast cancer, and the methylation status did not change in breast cancer cells cultured in different conditions.

[Characteristics and Source Apportionment of Water-soluble Inorganic Ions in Road Dust PM2.5 in Selected Cities in Liaoning Province].

In order to collect comprehensive information on the characteristics and sources of water-soluble inorganic ions in road dust (RD) PM2.5 in Liaoning Province, samples of road dust were collected in 2014 and 2016 in Anshan and Panjin and then re-suspended on filters using an NK-ZXF sampler. The concentrations of the major water-soluble inorganic ions were analyzed by ion chromatography. A correlation analysis, ratios, and a principal component analysis were used to analyze the sources of RD. The results showed that the total water-soluble inorganic ions in Panjin and Anshan accounted for 5.83%±3.34% and 5.84%±1.15% in RD PM2.5, respectively. NH4+, SO42-, and NO3- in RD PM2.5 coexisted in the forms of (NH4)2SO4, and NH4NO3 in Panjin, and NH4HSO4 and NH4NO3 in Anshan. The average values of NO3-/SO42- were 0.52±0.55 and 0.46±0.13 for Panjin and Anshan, respectively, indicating that the effects of stationary sources (e.g., coal combustion) on PM2.5 were more significant. The main sources of RD PM2.5 in Panjin were biomass burning, sea salt particles, construction dust, and mobile sources, while the main sources of RD PM2.5 in Anshan were coal combustion, biomass burning, sea salt particles, and steel smelting dust.

Cloning and analysis of DnaJ family members in the silkworm, Bombyx mori.

Heat shock proteins (Hsps) are involved in a variety of critical biological functions, including protein folding, degradation, and translocation and macromolecule assembly, act as molecular chaperones during periods of stress by binding to other proteins. Using expressed sequence tag (EST) and silkworm (Bombyx mori) transcriptome databases, we identified 27 cDNA sequences encoding the conserved J domain, which is found in DnaJ-type Hsps. Of the 27 J domain-containing sequences, 25 were complete cDNA sequences. We divided them into three types according to the number and presence of conserved domains. By analyzing the gene structures, intron numbers, and conserved domains and constructing a phylogenetic tree, we found that the DnaJ family had undergone convergent evolution, obtaining new domains to expand the diversity of its family members. The acquisition of the new DnaJ domains most likely occurred prior to the evolutionary divergence of prokaryotes and eukaryotes. The expression of DnaJ genes in the silkworm was generally higher in the fat body. The tissue distribution of DnaJ1 proteins was detected by western blotting, demonstrating that in the fifth-instar larvae, the DnaJ1 proteins were expressed at their highest levels in hemocytes, followed by the fat body and head. We also found that the DnaJ1 transcripts were likely differentially translated in different tissues. Using immunofluorescence cytochemistry, we revealed that in the blood cells, DnaJ1 was mainly localized in the cytoplasm.

[Design, synthesis and anti-proliferative activity of novel coumarin derivatives linking Schiff base and aryl nitrogen mustard].

To explore novel coumarin derivatives with more potent anti-proliferative activity, a series of novel compounds were designed and synthesized by linking Schiff base and N, N-bis (2-chloroethyl) amine pharmacophore of nitrogen mustards to the coumarin's framework. Their structures were confirmed by 1H NMR, MS and element analysis techniques. In vitro anti-proliferative activities were evaluated against HepG2, DU145 and MCF7 cell lines by the standard MTT assay. The results showed that some of the target compounds exhibited strong anti-proliferative activities against selected tumor cells, and compounds 7c, 7f, 7g, 7h and 7q were better than or equal to the activities of positive control, they deserved further development.

Restoration of INK4a/ARF gene inhibits cell growth and cooperates with imatinib mesylate in Philadelphia chromosome-positive leukemias.

VSV-G-pseudotyped lentiviral vectors expressing p16(INK4a) or p14(ARF) were used to infect at high-efficiency Philadelphia chromosome (Ph)-positive leukemia cell lines lacking endogenous transcripts. Restoration of p16(INK4a) accumulated cells in the G0/G1 phase of cell cycle and restoration of p14(ARF) induced their apoptosis, followed by significant growth inhibition. Transduction of primary blast cells from chronic myeloid leukemia in blast crisis (CML-BC) and Ph-positive acute lymphoblastic leukemia (ALL) with p16(INK4a) or p14(ARF) virus also resulted in cell growth inhibition and/or apoptosis with a patient-to-patient variation, whereas clonal growth and differentiation of cord blood progenitor cells were not affected by enforced expression of INK4a/ARF. Furthermore, upon viral transduction at low multiplicity of infection, INK4a/ARF potentiated the effect of imatinib mesylate on Ph-positive leukemia cell lines in an additive but not synergistic manner. These results suggest that INK4a/ARF protein-mimetic agents may be promising options for Ph-positive leukemias in combination with imatinib mesylate.

Dual-specificity tyrosine phosphorylation-regulated kinase 1A (Dyrk1A) enhances tau expression.

Microtubule-associated protein tau is found to be accumulated and aggregated in the brains of individuals with Alzheimer's disease and related tauopathies. Dual-specificity tyrosine-phosphorylation regulated kinase 1A (Dyrk1A) is overexpressed in Down syndrome and may play a critical role in the early onset of tau pathology in this disease. To investigate the effect of Dyrk1A on tau expression, we co-expressed different isoforms of tau with Dyrk1A in HEK-293FT cells and measured the mRNA and protein levels of tau using RT-PCR and Western blots, respectively. We further investigated the mechanism of regulation of tau expression by Dyrk1A. We found that Dyrk1A enhanced tau expression in a dose-dependent manner. The enhancement did not require the kinase activity of Dyrk1A. Dyrk1A increased the expression of tau isoforms containing exon 10 to a larger extent than isoforms lacking exon 10. The expression of endogenous tau in neuronal cells was also regulated by Dyrk1A, and increased tau levels were found in the brains of Ts65Dn mice that overexpress Dyrk1A due to partial trisomy of chromosome 16. Dyrk1A did not enhance tau gene transcription, but increased tau mRNA stability. These results suggest that Dyrk1A enhances tau expression by stabilizing its mRNA and provides a novel insight into the regulation of tau expression and a molecular mechanism of tauopathies.

[Design, synthesis and activities of 4-(2-acetoxybenzoylamino) butyramide derivatives].

To explore new agents of gamma-aminobutyric acid (GABA) derivatives with more potent antiepileptic activity, a series of 4-(2-acetoxybenzoylamino) butyramide derivatives were designed and synthesized. All of the novel compounds (5a-51) were synthesized from GABA as starting material, and their structures were confirmed with IR, 1H NMR, EI-MS and elemental analysis. Preliminary pharmacological test in vitro showed that all target compounds displayed strong antiepileptic activities and were worth for further study. The structure-activity relationship of 4-(2-acetoxybenzoylamino) butyramide derivatives was also discussed preliminarily.

Liquid properties of dimethyl ether from molecular dynamics simulations using ab initio force fields.

We have used molecular dynamic simulations to study the structural and dynamical properties of liquid dimethyl ether (DME) with a newly constructed ab initio force field in this article. The ab initio potential energy data were calculated at the second order Møller-Plesset (MP2) perturbation theory with Dunning's correlation consistent basis sets (up to aug-cc-pVQZ). We considered 17 configurations of the DME dime for the orientation sampling. The calculated MP2 potential data were used to construct a 3-site united atom force field model. The simulation results are compared with those using the empirical force field of Jorgensen and Ibrahim (Jorgensen and Ibrahim, J Am Chem Soc 1981, 103, 3976) and with available experimental measurements. We obtain quantitative agreements for the atom-wise radial distribution functions, the self-diffusion coefficients, and the shear viscosities over a wide range of experimental conditions. This force field thus provides a suitable starting point to predict liquid properties of DME from first principles intermolecular interactions with no empirical data input a priori.

[Synthesis and activities of 4-(2-acetoxybenzoylamino) butyramide heterocyclic compounds].

It has been demonstrated by our previous research that 4-(2-acetoxybenzoylamino) butyramide derivatives exhibited good antiepileptic activities. In this paper, to explore the SAR and improve the antiepileptic activities of these derivatives, a series of novel 4-(2-acetoxybenzoylamino) butyramide heterocyclic compounds (5a-5n) were synthesized and biologically evaluated. Their structures were confirmed by 1H MNR, ESI-MS and elemental analysis. Pharmacological test in vivo showed that target compounds (5f, 5i-5n) displayed strong antiepileptic activities on 4-AP induced epilepsy in mice with ED50 values ranging from 0.3137 to 0.3604 mmol x kg(-1).