Data in Brief

Unlabelled: Listeria monocytogenes infections have been frequently reported in many food poisoning outbreaks around the world. In this work, the protein repertoires of L. monocytogenes ATCC 7644 cells treated or not with a 10(-3)mg/mL nisin sublethal concentration, established by antimicrobial susceptibility tests, were analyzed by LC-MS/MS. Overall, 179 proteins were identified, 9 of them more abundant in nisin-treated samples, and 4 more abundant in non-treated control samples. In nisin treated cells, proteins associated to oxidative stress response showed higher abundance. Also, the higher abundance of an enzyme related to the production of cell membrane lipids upon nisin exposure is suggestive of both a failure in conventional cell division mechanism and the activation of an alternative L-form mediated division mechanism. Finally, flagellar and motility proteins' overexpression upon nisin exposure is indicative of increased bacterial motility in response to the bacteriocin. Taken together, these results provide new insights on nisin effects on L. monocytogenes cells and on how this bacterium may overcome a bacteriocin-containing environment. Biological significance: The antimicrobial mechanism of nisin on target bacterial cells has been extensively studied since discovery of this bacteriocin. The nisin pore-forming mechanism is mediated by its binding to the pyrophosphate portion of membrane lipid II [1], but some evidences point out to alternative mechanisms. Results from assays with mutacin 1140 hybrids [2] showed that the portion of nisin that is not involved with lipid II binding could damage the bacterial cell, independently of pore formation [3,4]. Moreover, there are insufficient data to explain how nisin affects the bacterial survival. In this scenario, proteomics is an interesting approach, as a comparison between treated and untreated cells may provide insights of both antimicrobial mechanisms of action and bacterial response mechanisms [5].

Unlabelled: The archetypical venomous lizard species are the helodermatids, the gila monsters (Heloderma suspectum) and the beaded lizards (Heloderma horridum). In the present study, the gila monster venom proteome was characterized using 2D-gel electrophoresis and tandem mass spectrometry-based de novo peptide sequencing followed by protein identification based on sequence homology. A total of 39 different proteins were identified out of the 58 selected spots that represent the major constituents of venom. Of these proteins, 19 have not previously been identified in helodermatid venom. The data showed that helodermatid venom is complex and that this complexity is caused by genetic isoforms and post-translational modifications including proteolytic processing. In addition, the venom proteome analysis revealed that the major constituents of the gila monster venom are kallikrein-like serine proteinases (EC 3.4.21) and phospholipase A2 (type III) enzymes (EC 3.1.1.4). A neuroendocrine convertase 1 homolog that most likely converts the proforms of the previously identified bioactive exendins into the mature and active forms was identified suggesting that these peptide toxins are secreted as proforms that are activated by proteolytic cleavage following secretion as opposed to being activated intracellularly. The presented global protein identification-analysis provides the first overview of the helodermatid venom composition. Biological significance: The helodermatid lizards are the classical venomous lizards, and the pharmacological potential of the venom from these species has been known for years; best illustrated by the identification of exendin-4, which is now used in the treatment of type 2 diabetes. Despite the potential, no global analyses of the protein components in the venom exist. A hindrance is the lack of a genome sequence because it prevents protein identification using a conventional approach where MS data are searched against predicted protein sequences based on the genome sequence. However, in the recent years the development of software tools for de novo sequencing and homology searches have improved significantly facilitating the first global analysis of the major protein components of helodermatid venom presented in this study. We have used a 2D-gel approach and determined the protein components in the 58 major spots resulting in the identification of 39 unique proteins. Of these, 19 have not previously been identified in helodermatid venom. The analysis provides results with impact on our understanding of the function and evolution of venom proteins, and serves as a basis for further unraveling of the pharmaceutical potential of the venom components.

Unlabelled: Milk fat globule membrane (MFGM) proteins are known to be involved in many biological functions; however, their components and inter-species complexity have not yet been completely elucidated. We investigated the protein composition of the MFGM-enriched fraction from Holstein, Jersey, yak, buffalo, goat, camel, horse, and human. Extracted proteins from the MFGM-enriched fractions were identified and quantified by an iTRAQ proteomic approach. We identified 520 protein species categorized as biological processes, cellular components and molecular function according to their annotation. Cellular process, localization, transport, signal transduction, and response to stimulus were the most common biological processes; binding and catalytic activities were the most prevalent molecular functions. Pathway analysis revealed several pathways, including glycolysis/gluconeogenesis, peroxisome proliferator-activated receptor signaling, and fatty acid biosynthesis. Quantified MFGM-enriched proteins were subjected to discriminative proteomic profiling by principal component analysis and a hierarchical clustering method, and then organized into four major clusters: (1) Holstein, Jersey, and yak milk; (2) buffalo and goat milk; (3) Holstein, Jersey, buffalo, yak, and goat milk; and (4) camel, horse, and human milk. These novel quantitative data provide insight into the protein composition of the MFGM and their potential physiological functions, and highlight the significant differences in the MFGM fractions among mammalian species. Biological significance: Milk fat globule membrane (MFGM) proteins have exhibited a relatively larger diversity than other milk fractions, and implicated health beneficial effects. Proteomic analysis of MFGM protein was mainly focused on human, bovine and goat in previous studies. Recently, there is an increasing demand for natural milk from minor dairy animals. Differences in protein components were not yet elucidated that required the integration of this information across multiple species. Thus, iTRAQ analysis of the proteins in MFGM fractions from Holstein, Jersey, yak, buffalo, goat, camel, horse, and human was performed in this study. A total of 520 proteins were identified and quantified in the MFGM fractions. The results were contributed to a comprehensive overview and discriminative profiling of the MFGM proteome across species.

We provide the raw data for protein and peptide identification and quantization of superior and inferior spikelets in hybrid rice during grain filling. The mass spectrometry proteomics data have been deposited to the Proteome Xchange Consortium via the PRIDE partner repository with the dataset identifier PXD001046. Our data presented here is also related to the article "Comparative proteomics analysis of superior and inferior spikelets in hybrid rice during grain filling and response of inferior spikelets to drought stress using isobaric tags for relative and absolute quantification "in the Journal of Proteomics [1].

Biological significance: The use of a global approach based on a 2D DIGE analysis allows obtaining a comprehensive view of the metabolic reprogramming undergone by astrocytes upon cancerous transformation. Indeed, except for a few enzymes such as pyruvate carboxylase and glutaminase that were not detected in our initial analysis, pertinent information on the abundance of most enzymes belonging to pathways relevant to metabolic reprogramming was directly obtained. In this in vitro model, transformation causes major losses of astrocyte-specific proteins and functions and the acquisition of metabolic adaptations that favor intermediate metabolites production for increased macromolecule biosynthesis. Thus our approach appears to be readily applicable for the investigation of changes in protein abundance that determine various transformed cell phenotypes. It could similarly be applied to the evaluation of the effects of treatments aimed at correcting the consequences of cell transformation.

The snail Bithynia siamensis goniomphalos acts as the first intermediate host for the human liver fluke Opisthorchis viverrini, the major cause of cholangiocarcinoma (CCA) in Northeast Thailand. This data article contains the results obtained from the analysis of the proteins differentially expressed in the snail B. siamensis goniomphalos upon infection with O. viverrini. It contains the data generated from iQuantitator software including a pdf of each sample with a protein׳s relative expression summary and a per-protein detailed analysis of all time points studied and an excel file for each sample containing the raw data from iQuantitator analysis, including ID, mean, standard deviation, credible interval, log2 and description for every protein identified in each of the samples.

Unlabelled: Entamoeba histolytica is the protozoan parasite agent of amoebiasis, an infectious disease of the human intestine and liver. Specific active pathogenic factors are secreted toward the external milieu upon interaction of the parasite with human tissue. Trafficking dynamics and secretion of these factors is not known and characterization of the dynamics interplay of subcellular compartments such as the ER or Golgi apparatus is still pending. In this work, we took advantage of cell fractionation and a wide proteomic analysis to search for principal components of the endomembrane system in E. histolytica. Over 1500 proteins were identified and the two top categories contained components of trafficking machinery and GTPases. Trafficking related proteins account for over 100 markers from the ER, Golgi, MVB, and retromers. The lack of important components supporting Golgi polarization was also highlighted. The data further describe principal components of the endosomal traffic highlighting Alix in isolated vesicles and during parasite division. Biological significance: This work represents the first in-depth proteomics analysis of subcellular compartments in E. histolytica and allows a detailed map of vesicle traffic components in an ancient single-cell organism that lacks a stereotypical ER and Golgi apparatus to be established.

Unlabelled: It is currently unknown how many proteins can be detected in urine. Improving the analytical approach would increase their number and potentially strengthen their predictive potential in diseases. We developed a combination of analytical procedures for maximizing sensitivity and reproducibility of normal human urinary proteome analysis based on ultracentrifugation, vesicles separation, combinatorial peptide ligand libraries (CPLL) and solvent removal of pigments. Proteins were identified by an Orbitrap Velos Mass Spectrometry. Overall, 3429 proteins were characterized: most components (1615) were contained in vesicles while the remaining 1794 were equally distributed among CPLL and butanol insoluble fractions. Several proteins were detected exclusively in one of the phases of the procedure, suggesting that each step is crucial in the fractionation strategy. Many (1724) proteins are described here whose presence in urine has never been reported and represents a potential source of information considering that urine is the unique site of excretion of products of interaction of metabolic processes. Improving the characterization of normal urinary proteome would also represent the basis for the analysis of urine biomarkers in human diseases. Biological significance: Sub-fractionating normal urine by successive steps (vesicle separation, CPLL and solvent treatments) allowed the identification of 3429 proteins, a relevant part (1724) being detected for the first time in urine. Several proteins of new description have been implicated in physiology pathways and in pathologies thus representing a potential source of new information on both metabolic processes and diseases.

The link between the electronic state and the mesoscale of covalent glasses is not settled. A functional means of addressing the mesoscale is via generalizing glass properties (e.g. such as cohesion) on the basis of atomic clusters. Derivation of the most representative such cluster formations is not streamlined, however. Here, numerical pair correlation and ab initio energetic datasets are presented for the case of amorphous Selenium-rich covalent glasses, which were obtained via a new, concise methodology, relating mesoscopic cohesion to local atomic order and to the system's electronic structure. The methodology consisted of selecting clusters on the basis of the variation of atomic environment statistics of total coordination, partial coordination by the matrix element and cluster number density along the radial direction of a Reverse Monte Carlo supercell, the latter attained by fitting total scattering data.

The surface air temperature (Ta) dataset of the Tibetan Plateau is obtained by downscaling the China regional surface meteorological feature dataset (CRSMFD). It contains the daily mean Ta and 3-hourly instantaneous Ta. This dataset has a spatial resolution of 0.01°. Its time range for surface air temperature dataset is from 2000 to 2015. Spatial dimension of data: 73°E-106°E, 40°N-23°N. The Ta with a 0.01° can serve as an important input for the modeling of land surface processes, such as surface evapotranspiration estimation, agricultural monitoring, and climate change analysis.

The data presented in this article are related to the research article entitled "High thermoelectric performance in pseudo quaternary compounds of (PbTe)0.95-x (PbSe)x(PbS)0.05 by simultaneous band convergence and nano precipitation" (Ginting et al., 2017) [1]. We measured electrical and thermal transport properties such as temperature-dependent Hall carrier density n H , Hall mobility μ H , thermal diffusivity D, heat capacity C p , and power factor S 2 σ in (PbTe)0.95-x (PbSe)x(PbS)0.05 (x=0.0, 0.05, 0.10, 0.15, 0.20, 0.35, and 0.95) compounds with other related compounds from references. From the theoretical fitting of thermal conductivity κ, we found that the temperature-dependent thermal conductivity follows nano-structure model as well as alloy scattering. Transmission electron microscopy images shows that there are numerous nano-scale precipitates in a matrix. Owing to the low thermal conductivity and high power factor, we report high thermoelectric performances such as the high ZT, engineering ZT eng , efficiency η.

The absorption between aqueous NH3 and CO2 is studied using the Wetted Wall Column in order to show the effect of the solvent condition on the rate of reaction. A total of 27 different cases are investigated in the region defined by temperatures from 15 °C to 35 °C, NH3 concentrations from 5% to 15% and CO2 loadings from 0.2 to 0.6. The paper reports the data measured during the experiments, the experimental apparatus description and the experimental procedure. The data here presented are both the raw data measured with their uncertainty and the final value of the overall mass transfer coefficient. The overall mass transfer coefficient is the result of the raw data treatment explained in the research paper related to this data. The data here reported are analyzed in the paper by Lillia et al. (2018) [1].

In powder metallurgy, dry mechanical milling process is an effective technique employed in the reduction of solid materials into the desired size in the fabrication of materials or components from metal powders for various applications. However, the milling operation introduces changes in the size and shape as well as the elemental or chemical composition of the milled substance. These changes introduced after milling requires critical analyses as the performance and efficiency of fabricated components depend so much on the size, shape and chemical composition of the powders. In this data, the effects of vibratory disc milling on the morphological transformation and elemental composition of titanium alloy powder were observed and analyzed by Scanning Electron Microscopy (SEM) and Energy Dispersive Spectroscopy (EDS). The as received titanium alloy powder was subjected to dry mechanical milling machine rated 380V/50Hz at 940 rpm. Milling time of 2, 4, 6, 8 and 10 mins were adopted in this data collection. SEM and EDS analyses revealed that milling transformed the spherical shaped powders into plate-like shapes. This deformation in the shape of the powder increased with increase in milling time. Also, the oxygen content of the powder fluctuated as the milling time increased.

The assessment of Lasienthera africanum as corrosion inhibitor for aluminium alloy in 0.5M HCl acid solution using weight loss method was investigated at 303 and 313 K to check its behaviour at high temperature application. Inhibitor efficiency (IE) as high as 93.8, 87.3% both at 303 and 313 K, respectively, was obtained. It can be seen that the inhibition efficiency values increase with increase in extract concentration which suggests that the inhibition is due to the adsorption of the inhibitor on the metal surface. A straight line is obtained when C/θ is plotted against C with linear correlation coefficient of the fitted data close to 1. The adsorption of the inhibitor molecules obey Lanqmuir׳s adsorption isotherm.

Flow condensation heat transfer coefficients and pressure drop data were collected in a small-scale vapor compression cycle. The test section consisted of seven parallel, 0.95-mm-diameter square channels which utilized a heat flux block to measure the temperature gradients of the heat leaving during the condensation process. Heat transfer coefficients and pressure drops were measured using the temperatures and pressures measured during experiments. Experimental flow condensation heat transfer coefficient and pressure drop data are tabulated for R134a, R513A, and R450A for a range of mass fluxes (i.e., 200 – 500 kg/m²s) and qualities (i.e., 0.2 – 0.8) at a saturation temperature of 40°C. The heat transfer coefficient uncertainties for all experiments were ± 6.3 – 21.2%, with an average uncertainty of ± 9.8%. Data include refrigerant saturation temperature, wall temperature, mass flux, quality, condensation heat transfer coefficient and its uncertainty, and pressure drop. The data tabulated are the raw data from the paper “Flow condensation heat transfer and pressure drop performance of R134a alternative refrigerants R513A and R450A in a 0.95-mm-diameter minichannel,” published by the International Journal of Heat and Mass Transfer [1].

This dataset contains measurements of modern water and ancient core materials from Lake Simcoe, the fourth largest lake wholly in Ontario, Canada. These data consist of: (i) oxygen, hydrogen and carbon isotope (δ¹⁸O, δ²H and δ¹³C) compositions for modern water samples; (ii) physical measurements of one piston core, PC-5; (iii) δ¹³C and δ¹⁸O values of ostracods collected from PC-5, and (iv) δ¹³C and δ¹⁸O values of ancient DIC and water, respectively, inferred from item (iii). Physical measurements performed on core PC-5 include magnetic susceptibility, mineralogy and grain size. Mass accumulation rates are also reported. These data will be of interest to those aiming to better characterize the timing and pathway of meltwater flow during and following deglaciation of the Laurentide Ice Sheet in the Laurentian Great Lakes region. These data will also be useful to researchers investigating the influence of deglaciation on the oxygen and carbon isotope systematics of ancient lake environments. A discussion of these data is available in “A ∼14 000-year record of environmental change from Lake Simcoe, Canada” [1].

This article provides data on the scanning tunnelling microscopy (STM), atomic force microscopy (AFM) and Kelvin probe force microscopy (KPFM) images of InAs(001) surface. Using the frequency-modulation (FM) method in AFM and KPFM, atomic resolution topography and contact potential difference (CPD) images of InAs(001) surface were obtained. The InAs(001) surface reconstruction images observed by STM and AFM are compared. The effect of AFM tip condition and tip-sample distance to AFM and KPFM imaging is verified by measuring frequency shift vs. tip-sample distance spectroscopy. This data article is related to the article entitled, "Kelvin prove force microscopy and its application" (Melitz et al., 2011) [1].

Psychrophilic methanotrophic bacteria are abundant and play an important role in methane removal in cold methanogenic environments, such as boreal and arctic terrestrial and aquatic ecosystems. They could be also applied in the bioconversion of biogas and natural gas into value-added products (e.g., chemicals and single-cell protein) in cold regions. Hence, isolation and genome sequencing of psychrophilic methanotrophic bacteria are needed to provide important data on their functional capabilities. However, psychrophilic methanotroph isolates and consequently their genome sequences are rare. Fortunately, Leibniz Institute, DSMZ-German Collection of Microorganisms and Cell Cultures GmbH was able to revive the long-extinct pure culture of a psychrophilic methanotrophic tundra soil isolate, Methylobacter psychrophilus Z-0021 (DSM 9914), from their stocks during 2022. Here, we describe the de novo assembled genome sequence of Methylobacter psychrophilus Z-0021 comprising a total of 4691082 bp in 156 contigs with a G+C content of 43.1% and 4074 coding sequences. The preliminary genome annotation analysis of Z-0021 identified genes encoding oxidation of methane, methanol and formaldehyde, assimilation of carbon and nitrate, and N2 fixation. In pairwise genome-to-genome comparisons with closely related methanotrophic strains, the strain Z-0021 had an average nucleotide identity (ANI) of 92.9% and 78.2% and a digital DNA-DNA hybridization (dDDH) value of 50.6% and 22% with a recently described psychrophilic, lake isolate, Methylobacter sp. S3L5C and a psychrotrophic, arctic wetland soil isolate, Methylobacter tundripaludum SV96, respectively. In addition, the respective similarities between genomes of the strains S3L5C and SV96 were 78.1% ANI and 21.8% dDDH. Comparison to widely used ANI and dDDH thresholds to delineate unique species (

The data presented in this work are from the very accurate reactor noise measurements performed in the IPEN/MB-01 research reactor facility. The quantity inferred from the measured data was the Auto Power Spectral Density (APSD) with the frequency range extended up to 100 kHz. The core configuration considered a short version of the IPEN/MB-01 core, consisted of a 26 × 24 rectangular array of fuel rods with control banks totally withdrawn. The measured reactivity excess for this configuration was equal to (10 ± 3) pcm. The subcriticality was reached by poisoning the reactor water with boric acid (H3BO3) in the concentrations of 286.8 and 578.6 ppm of natural boron. The main goal of these experiments was to test subcritical configurations with uniform poisoning. The average temperature for the experiment with 286.8 ppm of natural boron was (19.82 ± 0.37) °C and that for the 578.6 ppm was (19.89 ± 0.09) °C. The core was driven by the ²⁴¹Am-Be start-up source (∼1.0 Ci) of the facility placed in the reflector. The APSD (in units of count²/Hz) was inferred employing the IPEN/MB-01 Correlator. The basic measured data arise from the pulses of two ³He Centronic detectors placed in the reflector region.

The proteomes of the highly efficient extracellular polymeric substances (EPS)-producer cyanobacterium Cyanothece sp. CCY 0110, grown in medium supplemented with an essential metal (Cu2+) or a non-essential metal (Cd2+),were compared using iTRAQ technology. The data were obtained within a larger study that evaluated the overall effects of different heavy metals on growth/survival, EPS production and ultrastructure of this cyanobacterium [1]. To allow a broader understanding of the strategies triggered to coupe with toxic effects of the metals, Cyanothece′s proteomes were evaluated after chronic and acute exposure to Cu2+ and Cd2+ in two independent 8-plex iTRAQ studies. For the chronic exposure 0.1 mg/l of Cu2+ or 5 mg/l of Cd2+ were used for 10 and 20 days, while in the acute experiments the cells were exposed to 10x these concentrations for 24 h. 202 and 268 proteins were identified and quantified for studies 1 (Cu2+) and 2 (Cd2+), respectively. The majority of the proteins with significant fold changes were associated with photosynthesis, CO2 fixation and carbohydrate metabolism, translation, and nitrogen and amino acid metabolism.

Synthetic cannabinoids JWH-018, JWH-073 and AM2201 were metabolised by the fungus Cunninghamella elegans. In this article, data on individual metabolites of their retention times, mass accuracies, major product ions and structures indicated by product ions are presented. The data in this article is related to “Biotransformation of synthetic cannabinoids JWH-018, JWH-073 and AM2201 by Cunninghamella elegans” (Watanabe et al., in press) [1].

The data presented in this article are related to the research article entitled "A new framework to estimate spatio-temporal ammonia emissions due to Nitrogen fertilization inr France" [10] but are given with more details at regional scale (NUTS2) in the objective to get them available for other research or applied studies. They concerns (i) the data implemented in the CADASTRE_NH3 framework and (ii) the data obtained using it, for crop year 2005/06. For the source data, the article foccuses on the N fertilization practice management description, as this dataset is the most difficult to collect and to analyze in the objective of realistically representing the spatial and temporal variabilities needed in the framework.

Bacillus species 062011 msu is a harmful pathogenic strain responsible for causing abscessation in sheep and goat population studied by Mariappan et al. (2012) [1]. The organism specifically targets the female sheep and goat population and results in the reduction of milk and meat production. In the present study, we have performed the whole genome sequencing of the pathogenic isolate using the Ion Torrent sequencing platform and generated 458,944 raw reads with an average length of 198.2 bp. The genome sequence was assembled, annotated and analysed for the genetic islands, metabolic pathways, orthologous groups, virulence factors and antibiotic resistance genes associated with the pathogen. Simultaneously the 16S rRNA sequencing study and genome sequence comparison data confirmed that the strain belongs to the species Bacillus cereus and exhibits 99% sequence homo;logy with the genomes of B. cereus ATCC 10987 and B. cereus FRI-35. Hence, we have renamed the organism as Bacillus cereus 062011msu. The Whole Genome Shotgun (WGS) project has been deposited at DDBJ/ENA/GenBank under the accession NTMF00000000 (https://www.ncbi.nlm.nih.gov/bioproject/PRJNA404036(SAMN07629099)).

In this data article, we present the FT-IR and PXRD data of the lanthanide complexes constructed by 4-iodo-3-methylbenzoic acid (IMBA) and 4,7-dimethyl-1,10-phenanthroline (dmp). Detailed structure analysis, luminescence and sensing properties were discussed in our previous study, “Highly Luminescent Lanthanide Complexes as Bifunctional Sensor for Et2O and Fe²⁺” (Zhao et al., 2018). Also, the data include the bond lengths and angles of [Ln2(IMBA)6(dmp)2] (Ln=Eu³⁺, 1a; Ln=Gd³⁺, 1b; Ln=Tb³⁺, 1c).

The formation of MeSiH is the primary process in the photolysis of 1,2-dimethyldisilane at 193 nm that are analogues of carbenes. Gas chromatographic technique was used with a flame ionization detector as an analysis tool to identify the products mixture. The photolysis light at 193 nm was provided by an Oxford KX2 pulsed laser operated with rare-gas halide (known as an excimer laser) as the gain medium to provide ultraviolet (UV) radiation. This work has confirmed that radical processes are not important in the photolysis of 1,2-dimethyldisilane. A method for the determination of rate constants for MeSiH reactions relative to the rate constants of 1,2-dimethyldisilane has been formulated. This has been used to determine some relative rate constants of MeSiH insertions with methylsilanes. The insertion reactions of MeSiH with SiH 4 and Methysilanes have shown to be fast and closer in reactivity to SiH 2 than to SiMe 2 , whereas PhSiH looks to be slightly more reactive than MeSiH.

Deciphering the mechanism of action of novel anti-tuberculosis compounds is a key step in the drug development process. We have previously described a number of imidazo[1,2-b][1,2,4,5]tetrazines with a promising activity on Mycobacterium tuberculosis[1]. These compounds had predicted activity as serine‑threonine protein kinase inhibitors, however spontaneous drug resistant Mycolicibacterium smegmatis mc 2 155 (formerly Mycobacterium smegmatis) revealed only the mycobacterial mechanism of resistance to imidazo[1,2-b][1,2,4,5]tetrazines: mutations in MSMEG_1380 gene lead to overexpression of the mmpS5-mmpL5 operon in M. smegmatis, thus providing resistance to imidazo[1,2-b][1,2,4,5]tetrazines via enhanced efflux [2]. Here we report the RNA sequencing data of M. smegmatis mc 2 155 culture treated with one of the imidazo[1,2-b][1,2,4,5]tetrazines for 1.5 h and the untreated culture as a control. The mapped reads showed that a total of 1386 genes are differentially expressed in this experiment. A further analysis of these data can shed light of the mechanism of action of imidazo[1,2-b][1,2,4,5]tetrazines. The data generated by RNA-seq (raw reads) have been deposited to NCBI sequence read archive (SRA) and have been assigned a BioProject accession number PRJNA615922.

Here we describe the design of 1,2-phenylenediamine capturing molecule and the synthesis steps necessary for its preparation. The designed 1,2-phenylenediamine derivative is able to capture diacetyl in solution, as shown by ESIMS, forming a chemical adduct, 1-4-quinoxaline. The methyl esters of diacetyl-adduct (DAA) and pentanedione-adduct (PDA) are incorporated to the lysines in BSA and the conjugate used for antibody screening and selection. In the research article is described an enzyme-linked immunosorbent assay developed to detect and quantify diacetyl in complex media.

This data is to document the intraocular pressure (IOP) lowering activity of imidazo[1,2-a]benzimidazole and pyrimido[1,2-a]benzimidazole compounds in ocular normotensive rats. Effects of single drop application of imidazo[1,2-a]benzimidazole and pyrimido[1,2-a]benzimidazole compounds on IOP in ocular normotensive rats are presented at 3 different concentrations (0.1%, 0.2% and 0.4%). Time course of changes in IOP is presented over 6 h period post-instillation. The IOP lowering activities of test compounds were determined by assessing maximum decrease in IOP from baseline and corresponding control, duration of IOP lowering and area under curve (AUC) of time versus response curve. Data shown here may serve as benchmarks for other researchers studying IOP-lowering effect of imidazo[1,2-a]benzimidazole and pyrimido[1,2-a]benzimidazole compounds and would be useful in determining therapeutic potential of these test compounds as IOP lowering agents.

This article contains data that relate to the study carried out in the work of Marcus et al. (2018) [1]. Data represent an information about pharmacophore analysis of imidazo[1,2-a]benzimidazole and pyrimido[1,2-a]benzimidazole derivatives and results of construction of the relationship between intraocular pressure (IOP) lowering activity and hypotensive activity of imidazo[1,2-a]benzimidazole and pyrimido[1,2-a]benzimidazole derivatives using a multilayer perceptron artificial neural network. In particular, they include the ones listed in this article: 1) table of all pharmacophores of imidazo[1,2-a]benzimidazole and pyrimido[1,2-a]benzimidazole derivatives that showed IOP lowering activity; 2) table of all pharmacophores of the compounds that showed absence of IOP lowering activity; 3) table of initial data for artificial neural network analysis of relationship between IOP activity and hypotensive activity of this chemical series; 4) graphical representation of the best neural network model of this dependence; 5) original txt-file of results of pharmacophore analysis; 6) xls-file of initial data for neural network modeling; 7) original stw-file of results of neural network modeling; 8) original xml-file of the best neural network model of dependence between IOP lowering activity and hypotensive activity of these azole derivatives. The data may be useful for researchers interested in designing new drug substances and will contribute to understanding of the mechanisms of IOP lowering activity.

The data presented in this paper are related to the research article entitled "Synthesis, characterisation and electrochemistry of eight Fe coordination compounds containing substituted 2-(1-(4-R-phenyl-1H-1,2,3-triazol-4-yl)pyridine ligands, R=CH3, OCH3, COOH, F, Cl, CN, H and CF3." (Conradie et al., 2019) [1]. This paper presents electrochemical and density functional theory data of 4-phenyl-substituted dichloro(bis{2-[1-(4-R-phenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})iron(II) compounds, containing differently substituted 2-(1-(4-R-phenyl)-1H-1,2,3-triazol-1-yl)pyridine ligands (L2 - L9) (Tawfiq et al., 2014) [2]. Density functional theory calculated data of five different structural isomers for each compound, consistently show that the title compounds are octahedral and that the isomer with the chloride atoms, the pyridine nitrogens and the triazol nitrogens trans to each other, has the lowest energy. Natural bonding orbital (NBO) data and quantum theory of atoms in molecules (QTAIM) data of dichloro(bis{2-[1-(phenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})iron(II) show origin for the preference of the trans isomer.

The data presented in this paper are related to the research article entitled "Novel dichloro(bis{2-[1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II) coordination compounds of seven transition metals (Mn, Fe, Co, Ni, Cu, Zn and Cd)" (Conradie et al., 2018) [1]. This paper presents characterization and structural data of the 2-(1-(4-methyl-phenyl)-1H-1,2,3-triazol-1-yl)pyridine ligand (L2) (Tawfiq et al., 2014) [2] as well as seven dichloro(bis{2-[1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II) coordination compounds, [M(L2)2Cl2], all containing the same ligand but coordinated to different metal ions. The data illustrate the shift in IR, UV/VIS, and NMR (for diamagnetic complexes) peaks when L is coordinated to the metals, as well as the influence of the different metals on the peak positions. Solid state structural data is presented for M = Ni and Zn, while density functional theory calculated energies, structures and optimized coordinates are provided for the lowest energy cis and trans conformations for L2 as well as [M(L2)2Cl2] with M = Mn, Fe, Co, Ni, Cu, Zn and Cd.

Herein, we present the crystallographic dataset of 1,2,4-dithiazolium tetrafluoroborate. Single crystal X-ray structural analysis evidences that the 1,2,4-dithiazolium ring is almost planar. The 1,2,4-dithiazolium and tetrafluoroborate ions contribute in hydrogen bonding wherein the N-H•••N hydogen bonding in 1,2,4-dithiazolium dimer forms an eight-membered pseudo ring with the R22(8) Etter's graph set. The information provided in this data contributes to the understanding of structural chemistry and hydrogen bonding interactions in dithiazole derivatives.

Data from eight 1,2,4-thiadiazole-1,2,4-triazole derivatives were used to observe the anti-epidermal growth factor receptor kinase activities of 1,2,4-thiadiazole-1,2,4-triazole analogues thereby reducing human lung cancer. The software used to achieve this work were Spartan 14, Pymol, mgltools_win32_1.5.6, Auto dock vina and biovia2019.ds2019client. Also, the developed QSAR model was developed using the screened descriptors so as to inspect the closeness between the experimental IC50 and the predicted IC50. More so, the binding affinity from 1,2,4-thiadiazole-1,2,4-triazole derivatives - epidermal growth factor receptor kinase complexes using molecular docking approach were reported. Also, the ADMET properties for selected compounds and proposed compounds with better binding affinity were reported.

This article reports the single-crystal X-ray diffraction dataset of some isobutyl-1,2,6-triaryl-4-(arylamino)-1,2,5,6-tetrahydropyridine-3-carboxylate (1-3) derivatives with Hirshfeld surface analysis. Pictorial representations of intramolecular hydrogen bonding in 1-3 with the characteristics of Resonance Assisted Hydrogen Bonding (RAHB) are presented. The data corresponding to the Hirshfeld surface analysis is given.

In this data article, we present the structural and PARD data of the Ln-MOFs. Detailed structure, luminescence and sensing properties were discussed in our previous study (Zeng et al., in press) [1] The data includes the SBU structure patterns of these Ln-MOFs, thermostability of Ln-MOFs in water and also detailed structure information listed in Tables 1–8.

This data article describes a detailed synthetic strategy and experimental data for the synthesis of brominated fulvene chromophores as reactive precursors/monomers for conjugated organic materials. Metal-mediated coupling reactions of brominated fulvenes would result in conjugated small molecules or polymers that would find application as organic light emitting diodes (OLEDs) and photovoltaic (PV) applications.

In this data article, we report the structure, Fourier transform infrared spectroscopy(FT-IR), powder X-ray diffraction (PARD), luminescence decay, thermogravimetric analysis (TGA) and UV–vis data of three series Ln-MOFs. Detailed structure and luminescence properties were discussed in our previous study (Zhao et al., 2018) [1]. The data includes the structure patterns of ligand H2ADA, FT-IR, PXRD and thermostability of Ln-MOFs in the air, detailed structure information for these structures are listed in Table 1–7.

The data presented in this article are related to research articles “Titanium and vanadium catalysts with oxazoline ligands for ethylene-norbornene (co)polymerization (Ochędzan-Siodłak et al., 2018). For the title compounds, 2-(1,3-oxazolin-2-yl)pyridine (Py-ox) and 2,6-bis(1,3-oxazolin-2-yl)pyridine (Py-box), the single-crystal X-ray diffraction measurement together with NMR, GC, MS, DSC analysis, like also the method of crystallization are presented. Keywords: Ligands, Oxazoline, Pyridine, Conformation, Association

This paper presents the data of chemical composition of the particles from OH oxidation reaction of 1,3,5-trimethylbenzene (1,3,5-TMB). The particle-phase compositions are measured on-line by using a vacuum ultraviolet (VUV) photoionization aerosol mass spectrometer. The assignments of the major peaks of photoionization mass spectrum, as well as their molecular structures, are presented. The optimized structures of the reactants, intermediates and transition states involved in the reaction of the bicyclic peroxy radical with HO2 are shown. The reaction routes of the OH-initiated oxidation of the deuterated 1,3,5-TMB sample are also calculated and displayed for comparison. The data presented here is related to the paper “Direct observation of the particle-phase bicyclic products from OH-initiated oxidation of 1,3,5-trimethylbenzene under NOx-free conditions” by Lin et al. (2022).

In this data file the characterisation of nanoformulations obtained from calix[4]arene/1,4-dihydropyridine (1,4-DHP) compositions in the various component ratio in an aqueous medium was performed by dynamic light scattering (DLS) technique. The hydrodynamic diameters of nanoparticle main population, polydispersity index and stability of nanoformulation were determined. In this article provided data are directly related to the previously published research articles – “Gene delivery agents possessing antiradical activity: Self-assembling cationic amphiphilic 1,4-dihydropyridine derivatives” [1] and “Studies of the physicochemical and structural properties of self-assembling cationic pyridine derivatives as gene delivery agents” [2] where was described synthesis, transfection activity of 1,1′-((3,5-bis((dodecyloxy)carbonyl)-4-phenyl-1,4-dihydropyridine-2,6-diyl)bis(methylene))bis(pyridin-1-ium) dibromide presented in this data file; and with articles “Cationic amphiphilic calixarenes to compact DNA into small nanoparticles for gene delivery” [3] and “Self-aggregation in aqueous solution of amphiphilic cationic calix[4]arenes. Potential use as vectors and nanocarriers” [4] where was described synthesis and ability to condense DNA for also mentioned calix[4]arenes – 5,11,17,23-tetra-(3-methylimidazolium)-methylene-25,26,27,28-etradodecyloxycalix[4]arene tetrachloride, 5,11,17,23-tetra(N,N-dimethyl-N-hydroxyethylammonium)-methylene-25,26,27,28-tetradodecyloxycalix[4]arene tetrachloride and 5,11,17,23-tetra(N,N-dimethyl-N-hydroxyethylammonium)-methylene-25,26,27,28-tetrahexadecyloxycalix[4]arene tetrachloride. Information provided in this data file can be used in medicinal chemistry for development of novel synthetic lipid nanoformulations.

This data file describes the synthetic protocol for preparation of the original 2,6-di(bromomethyl)-3,5-bis(alkoxycarbonyl)-4-aryl-1,4-dihydropyridines. In total, 6 unpublished compounds were obtained and characterised. The 2,6-di(bromomethyl)-1,4-dihydropyridines are mainly used as intermediates for synthesis of various lipid-like compounds based on 1,4-dihydropyridine cycle. All the structures of 2,6-di(bromomethyl)-1,4-dihydropyridines were confirmed by Nuclear Magnetic Resonance (NMR, including ¹H NMR and ¹³C NMR) data. The data provided herein are directly related to the previously published research article – “Novel cationic amphiphilic 1,4-dihydropyridine derivatives for DNA delivery” [1] where three derivatives (2,6-di(bromomethyl)-4-phenyl-1,4-dihydropyridines 2a-c) from six presented in this data file were used as starting materials in synthesis of amphiphilic 1,4-dihydropyridines without any purification and characterisation. Synthesis of other three 2,6-di(bromomethyl)-3,5-bis(alkoxycarbonyl)-4-aryl-1,4-dihydropyridines 2d-f and their characterisation are reported herein at the first time. Information provided in this data file can be used in organic synthesis by other chemists to develop synthetic strategies for the construction of various cationic 1,4-dihydropyridine derivatives and related heterocycles.

In this data file the synthetic procedures for preparation of the original 4-pyridinium-1,4-dihydropyridines (4-Py-1,4-DHP) and their parent compounds – dialkyl 2,6-dimethyl-4-(3-pyridyl)-1,4-dihydropyridine-3,5-dicarboxylates were described. In total, 5 unpublished compounds were obtained and characterised. All the structures of original compounds were confirmed by Nuclear Magnetic Resonance (NMR, including ¹H NMR and ¹³C NMR) and low resolution mass spectra (MS) data. Additionally, the cytotoxic properties of four 4-Py-1,4-DHPs were evaluated on 3 cell lines – normal NIH3T3 (mouse embryonic fibroblast), cancerous HT-1080 (human lung fibrosarcoma) and MH-22A (mouse hepatoma) and self-assembling properties were studied and characterisation of formed nanoparticles were performed using dynamic light scattering technique. In this article provided data are directly related to the previously published research articles – “Novel cationic amphiphilic 1,4-dihydropyridine derivatives for DNA delivery” [1] where compound 5 was tested as gene delivery agent without full physico-chemical characterisation and “Synthesis and studies of calcium channel blocking and antioxidant activities of novel 4-pyridinium and/or N-propargyl substituted 1,4-dihydropyridine derivatives” [2] where synthesis and physico-chemical characterisation as well as calcium channel blocking and antioxidant activities were described for compound 6. Synthesis of other compounds – parent 1,4-DHPs 1 and 2, and 4-Py-1,4-DHPs 3–5, their characterisation, estimation of cytotoxicity and self-assembling properties for all 4-Py-1,4-DHPs 3–6 are reported herein for the first time. Information provided in this data file can be used in medicinal chemistry by other scientists to estimate structure-activity relationships for the analysis and construction of various cationic 1,4-dihydropyridine derivatives and related heterocycles.

1,5 anhydroglucitol (1,5-AG), is a nonmetabolized 1-deoxy form of glucose, originate mainly from the diet. 1,5-AG is a biomarker to detect and magnify hyperglycemic excursions (postprandial hyperglycemia) in diabetic patients. Concentrations of 1,5-AG has been applied as supporting biomarker to diagnosis of the major forms of diabetes (type 1, type 2, and gestational). The serum 1,5-AG reference interval is relevant to the appropriate clinical application of this biomarker. This article contains data regards to serum concentration of the biomarker primarily for healthy subjects, capture from the literature, in different populations. Correlation analysis between 1,5-AG and markers associated with diabetes and its complication were presented. The data was complementary to the study "Reference intervals for serum 1,5-anhydroglucitol in children, adolescents, adults, and pregnant women" (Welter et al., 2018). The data present in this article improve the comparisons for 1,5-AG in different conditions and methodologies.

This dataset focuses on Americans’ interest in, experience with, and perceived barriers to working with members of other generations to improve the world around them. It includes responses from a March 2022 survey of 1,549 people between the ages of 18 and 94 who lived in the U.S. using the NORC at the University of Chicago AmeriSpeak® Panel. To increase the representativeness of the sample, the survey was offered both online and by phone. The sample is drawn from a probability-based panel designed to be representative of the U.S. household population. Questions focused on respondents’ efforts (paid or volunteer) to improve the world around them, with a particular focus on cogenerational work with people at least 25 years older and younger than themselves. Respondents answered questions about their interest in and experience with cogenerational work as well as perceived barriers to it. Respondents were also asked to identify specific issues that they would like to work on with people of different generations (e.g., mental health, education, environment), their beliefs on if and how younger and older people working together might reduce divisions in society, and their engagement with people of different generations outside of their families. The complete dataset with 189 variables (10 of which are string/text variables from open-ended responses) is available both as a Stata .do file as well as in two .csv files. Two codebooks (one simplified, one full) and a project report from NORC that details the dataset's weighting and other methodological information are also available. This point-in-time dataset can be used for univariate, bivariate, and multivariate analysis and may be useful to researchers, social sector leaders, and policymakers interested in multigenerational efforts to solve social problems.

This dataset compiles the results of our computations of Jaccard similarity indices of political manifestos from 27 European countries since 1945. The raw text is accessible through the Manifesto Project's API in R. In total, 1597 political manifestos have been compared on a country level, providing measures of similarity between different political platforms. In addition to the Jaccard similarity indices gathered into 27 csv files (one per country), the R code to download, transform, and compare political manifestos is provided. Moreover, we also provide the R code to execute all the necessary computations for a whole country.

Data were collected in a randomized controlled trial of a game-based online intervention aimed at fostering awareness of food safety and risk-reducing behavior among consumers. 1,973 participants from the UK and Norway, aged 18–89 years, were assigned to (i) a control condition, or (ii) exposed to a brief information video, or (iii) in addition played an online game (two different conditions). In all conditions, participants answered a pre- and post-survey with seven days in between. The surveys comprised questions on sociodemographic background, preferences related to food, recent food safety behaviors and beliefs in the efficacy of a number of food safety actions, as well as beliefs in myths related to food and hygiene. Efficacy beliefs (13 questions in the pre- and post-surveys) capture how an individual thinks particular actions will affect the likelihood of contracting food-borne disease. Beliefs in myths (8 questions in the pre- and post-surveys) refer to commonly held ‘true-or-false’ beliefs with no base in scientific facts. Target behavior (21 questions in the pre- and post-surveys) refer to self-reported food safety behaviors that were targeted in the interventions. Additional questions address beliefs and behavior in relevant food safety areas that were not targeted in the interventions. The survey items related to beliefs and behaviors were based on or inspired by previous work of the SafeConsume EU consortium (www.safeconsume.eu). In the information condition, participants watched a two-minute information video about food safety. Participants were given information about five broad themes: personal hygiene (hand washing), kitchen hygiene (cleaning utensils and surfaces), washing fresh vegetables and fruits, not rinsing meat or poultry, checking the temperature of cooked meat or poultry. In the game conditions, participants first watched an information video (either the neutrally framed one from the information condition or a version with pictures framed to trigger a disgust reaction). Then participants prepared four recipes in an online game, where they were repeatedly confronted with food safety related actions. After each recipe, participants received feedback on how they handled a number of important food safety actions. Our survey measures provide scholars and practitioners with data from adults in Norway and the UK to perform analyses regarding consumers’ knowledge and behavior related to food safety. Data and the replication code for the associated research article Koch et al. [3] are accessible at Koch et al. [4].

The study of Lasienthera africanum as corrosion inhibitor for A6063 grade aluminum alloy in 1.0 M HCl acid solution using weight loss method of corrosion study was investigated at 30 °C and 40 °C to check its degradation trend at high varying temperature application. The results revealed that L. africanum in 1.0 M acidic environment decreased the corrosion rate at various concentrations considered. Inhibitor efficiency (IE) as high as 98.7 and 94.9% both at 30 °C and 40 °C respectively, was observed.

The presented data were obtained with the lipocalin allergen Mus m 1.0102 and its cysteine mutants MM-C138A, MM-C157A and MM-C138,157A, whose structural features and unfold reversibility investigations are presented in the research article entitled “The allergen Mus m 1.0102: cysteine residues and molecular allergology” [1]. The data were obtained by means of a Dynamic Light Scattering-based thermal stability assay, a Fluorescence-based ligand-binding assay and a basophil degranulation test, and describe proteins’ fold stability, ligand binding ability and allergenic potential, respectively. Analysis of the collected data produced the temperatures corresponding to the onset of the protein unfolding, the dissociation constants for N-Phenyl-1-naphthylamine ligand and the profiles of β-hexosaminidase release from RBL SX-38 cells, sensitized with the serum of selected allergic patients and incubated with increasing antigens concentrations. These data allow for comparison of the lipocalin allergen Mus m 1.0102 with its conserved cysteines mutants and, with regard to their potential application in allergy diagnostics and immunotherapy, they contribute to the process of recombinant allergen characterization and standardization.

The data presented in this article are related to a research paper on the modification of deformed nanostructure and mechanical performance of metastable high entropy alloys (HEAs) [1]. Fe50Mn25Cr15Co10 alloys with and without nitrogen were synthesized in a vacuum induction furnace using pure metals of 99.99 % purity and FeCrN2 as nitrogen source. The nitrogen content was determined by Leco O/N-836 determinator for nitrogen-doped alloys. Transmission electron microscopy (TEM) were carried at 200 kV equipped with energy dispersive spectroscopy (EDS). Tensile testing was performed at room temperature. The strain rate jump tests were conducted by changing the strain rate between 10⁻³ and 10⁻² s⁻¹ to measure the strain rate sensitivity. The nanostructural evolutions by deformation including extended stacking faults (ESFs), ε-martensite and twins were examined using EBSD and TEM for the annealed samples and those strained to different strain levels. The role of partial dislocations on the formation of various PDIDs were analysed and the energies stored as deformed nanostructure (ESDN) after the PDID band formation were used to predict the evolution of various nanostructure with strain. The data and approach would provide a useful insight into the nanostructural evolution in metastable high entropy alloys.

To assess the potential of current neural network architectures to reliably identify packaged products within a retail environment, we created an open-source dataset of 295 shelf images of vending machines with 10'035 labelled instances of 109 products. The dataset contains photos of vending machines by the provider Selecta, the largest European operator of vending machines. The vending machines are a mix of machines in public and private office spaces. The vending machines contain food as well as beverage products. The product instances in the vending machine images are labelled with bounding boxes, where a bounding box encapsulates the entire product with as little overlap as possible. The labels corresponding to the bounding box consist of a structured, human-readable labels including brand, product name and size as well as the GTIN of the product. The GTIN is the global standard to identify products in the retail environment and therefore increases the value as a dataset for the retail industry. Contrary to typical object detection datasets that choose labels at a higher level such as a can or bottle for a much wider variety of objects, this dataset chooses a far more detailed label that depends less on the shape but rather on the exact design of the product. The dataset falls into the category of object detection datasets with a large number of objects, which next to the GTIN label, represents a main differentiator of the dataset to other object detection datasets.