cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.8433837
title: Filtered Diviner Regolith Temperature Datasets for: A Microphysical Thermal Model for the Lunar Regolith: Investigating the Latitudinal Dependence of Regolith Properties

description: Related Publication: Bürger, J., Hayne, P. O., Gundlach, B., Läuter, M., Kramer, T., & Blum, J. (2024). A microphysical thermal model for the lunar regolith: Investigating the latitudinal dependence of regolith properties. Journal of Geophysical Research: Planets, 129, e2023JE008152. https://doi.org/10.1029/2023JE008152

Dataset: Filtered Diviner regolith temperature data for maria and highlands. The filter is based on albedo, rock abundance and local slope (details see related publication). The Diviner regolith temperatures as a function of local time are collected for every latitude \(\pm \)0.5° at the pixels selected by the above described filter. The arrays contain the binned and averaged values.File Description: Each array contains the mean local time (expressed in hours after noon), mean regolith temperature and corresponding latitude

Data_array_Highlands_individual_latitudes.npy: Dataset for the highlands containing local time (expressed in hours after noon) and mean regolith temperature for every latitude \(\pm \)0.5° between -79° and +79°.

Data_array_Highlands_combined_latitudes.npy: Assuming that the regolith properties are the same in the northern and southern hemispheres, the data for negative and positive latitudes are combined.

Data_array_Maria_individual_latitudes.npy: Dataset for the maria containing local time (expressed in hours after noon) and mean regolith temperature for every latitude \(\pm \)0.5° between -60° and +60°.

Data_array_Maria_combined_latitudes.npy: Assuming that the regolith properties are the same in the northern and southern hemispheres, the data for negative and positive latitudes are combined.
DOI: 10.6084/m9.figshare.6803618
title: Cytotoxicity activity, in silico molecular docking, protein- and DNA-binding study of a new Ni(II) Schiff base complex

description: One new nickel(II) complex, [Ni(L)] (<b>1</b>), was synthesized from the Schiff base ligand derived from pyrrole-2-carboxaldehyde and 1,3-diaminopropane. Complex <b>1</b> was characterized by elemental analysis, IR, UV-Vis and ESI mass spectroscopy, cyclic voltammetry, and single-crystal X-ray structure analysis. Crystallographic results show that two Ni(II) monomeric moieties are present with similar structural features but with slightly different bond lengths and bond angles. The geometry around the Ni(II) center is distorted square planar. DNA-binding properties of complex <b>1</b> were well explored by employing UV-Vis and fluorescence spectral methods, cyclic voltammetry, and by viscosity measurements. Similarly the protein-binding study was studied by multispectroscopic techniques using both BSA and HSA. The cytotoxicity study of the compound has also been evaluated. Notably, the in vitro cytotoxicity of complex <b>1</b> on two cancer cell lines (AGS and A549) demonstrates that complex <b>1</b> has very good anticancer activity. MTT assay, cell-cycle analysis, and annexin-V assay have been performed to know the extent of effect of complex <b>1</b> as anticancer agent. Further, in silico molecular docking study revealed that the nickel(II) complex fits into the minor groove of duplex DNA by hydrophobic interaction with functional groups of B-DNA.
DOI: 10.6084/m9.figshare.6803618.v1
title: Cytotoxicity activity, <i>in silico</i> molecular docking, protein- and DNA-binding study of a new Ni(II) Schiff base complex

description: One new nickel(II) complex, [Ni(L)] (<b>1</b>), was synthesized from the Schiff base ligand derived from pyrrolle-2-carboxaldehyde and 1,3-diamino-propane. Complex <b>1</b> was characterized by elemental analysis, IR, UV-vis and ESI mass spectroscopy, cyclic voltammetry and single-crystal X-ray structure analysis. Crystallographic results show that two Ni(II) monomeric moieties are present with similar structural features but with slightly different bond lengths and bond angles. The geometry around the Ni(II) center is distorted square planar. DNA-binding properties of complex <b>1</b> were well explored by employing UV-vis and fluorescence spectral methods, cyclic voltammetry and by viscosity measurements. Similarly the protein-binding study was studied by multispectroscopic techniques using both BSA and HSA. The cytotoxicity study of the compound has also been evaluated. Notably, the <i>in vitro</i> cytotoxicity of complex <b>1</b> on two cancer cell lines (AGS and A549) demonstrates that complex <b>1</b> has very good anticancer activity. MTT assay, cell-cycle analysis and annexin-V assay have been performed to know the extent of effect of complex <b>1</b> as anticancer agent. Further, <i>in silico</i> molecular docking study revealed that the nickel(II) complex fits into the minor groove of duplex DNA by hydrophobic interaction with functional groups of B-DNA.
DOI: 10.6084/m9.figshare.6803618.v2
title: Cytotoxicity activity, in silico molecular docking, protein- and DNA-binding study of a new Ni(II) Schiff base complex

description: One new nickel(II) complex, [Ni(L)] (<b>1</b>), was synthesized from the Schiff base ligand derived from pyrrole-2-carboxaldehyde and 1,3-diaminopropane. Complex <b>1</b> was characterized by elemental analysis, IR, UV-Vis and ESI mass spectroscopy, cyclic voltammetry, and single-crystal X-ray structure analysis. Crystallographic results show that two Ni(II) monomeric moieties are present with similar structural features but with slightly different bond lengths and bond angles. The geometry around the Ni(II) center is distorted square planar. DNA-binding properties of complex <b>1</b> were well explored by employing UV-Vis and fluorescence spectral methods, cyclic voltammetry, and by viscosity measurements. Similarly the protein-binding study was studied by multispectroscopic techniques using both BSA and HSA. The cytotoxicity study of the compound has also been evaluated. Notably, the in vitro cytotoxicity of complex <b>1</b> on two cancer cell lines (AGS and A549) demonstrates that complex <b>1</b> has very good anticancer activity. MTT assay, cell-cycle analysis, and annexin-V assay have been performed to know the extent of effect of complex <b>1</b> as anticancer agent. Further, in silico molecular docking study revealed that the nickel(II) complex fits into the minor groove of duplex DNA by hydrophobic interaction with functional groups of B-DNA.
DOI: 10.23729/3551b373-ea36-4577-b9a7-b4a4bd50f883
title: Black Mass Button 22 preview

description: An epoxy button of black mass imaged in 2022, featured in Donnelly, L., Pirrie, D., Power, M., Corfe, I., Kuva, J., Lukkari, S., Lahaye, Y., Liu, X., Dehaine, Q., Jolis, E.M., Butcher, A., 2023. The Recycling of End-of-Life Lithium-Ion Batteries and the Phase Characterisation of Black Mass, Recycling 8(4).

Preview of PAS-dataset https://doi.org/10.23729/982a6ce3-6b1c-4510-9797-2904f43a1ea9
DOI: 10.5281/zenodo.10847065
title: Microbial Production of an Aromatic Homo-Polyester

description: Supplementary datasets for the paper "Microbial Production of an Aromatic Homo-Polyester".
DOI: 10.5281/zenodo.10847066
title: Microbial Production of an Aromatic Homo-Polyester

description: Supplementary datasets for the paper "Microbial Production of an Aromatic Homo-Polyester".
DOI: 10.23729/bfc7baf6-1798-40fd-b14b-aa4db7c47d6c
title: Volcanic Pumices preview

description: Two volcanic pumices, imaged once as a whole and once after being cut and made into an epoxy mount. Pumice 1_2 is highly vesicular, basaltic scoria sample from 2021 Fagradalsfjall eruption. Likely erupted in late May. Pumice 5 is highly vesicular, basaltic scoria sample from 2021 Fagradalsfjall eruption. Erupted around 28th April. To be used in a publication.

Preview of PAS-dataset https://doi.org/10.23729/27c98532-ee57-44f1-9c37-cdb547b0a66a
DOI: 10.5281/zenodo.7828607
title: High-Resolution Satellite-Derived River Network of the Yellow River Basin

description: River Network Maps of the Yellow River Basin every two months at the spatial resolution of 10m in 2019.

Additionally, this repository supports the paper published below. Please refer to the following citation when using the datasets and codes.

"Li, P., Zhang, Y., Liang, C., Wang, H., & Li, Z. (2024). High spatiotemporal resolution river networks mapping on catchment scale using satellite remote sensing imagery and DEM data. Geophysical Research Letters, 51, e2023GL107956. https://doi.org/10.1029/2023GL107956"

If you have any questions on it, please do not hesitate to contact me (pengli@ouc.edu.cn).
DOI: 10.6084/m9.figshare.25449688
title: Supplementary Material for: Acupuncture for tinnitus: a scoping review of clinical studies

description: Background: Acupuncture treatment for tinnitus has received attention owing to its potential as an alternative to conventional treatment modalities. We conducted a scoping review to identify detailed information on acupuncture treatment methods used in clinical studies and to provide useful information for practitioners, patients, and researchers.
Methods:　Medline, Cochrane Central Register of Controlled Trials (CENTRAL), EMBASE, Oriental Medicine Advanced Searching Integrated System (OASIS), Korean Research Information Sharing Service (RISS), DataBase Periodical Information Academic (DBPIA), and the China National Knowledge Infrastructure (CNKI) were searched from their inception to December 2023. This review included single-arm trials, open-label randomized controlled trials (RCTs), and double-blind RCTs using needle-type acupuncture to treat tinnitus in English, Chinese, and Korean. We investigated basic and detailed information on the acupuncture treatment methods, assessment methods, and study outcomes. Network analysis was also conducted to evaluate the centrality between acupoints in the double-blind RCTs. 
Results: We included 106 articles. There were 11 single-arm trials, 90 open-label RCTs, and 5 double-blind RCTs. Most (89.6%) of these studies were conducted in China. Manual acupuncture was the most common type of acupuncture in treatment group. A total of 119 acupuncture points were used 1,138 times. The most frequently used acupoints were local points around the ear (TE17, GB2, SI19, and TE21). Both local and distant acupoints were used simultaneously in these studies. The treatment duration of 20 to 39 days, 10 to 19 sessions of treatment, the mean acupuncture duration of 30 minutes, needle diameter of 0.30 mm x 40 mm, and needling depth over 30 mm and less than 50 mm were confirmed as the most common. 
Conclusion: This study outcomes will enable future acupuncture studies on tinnitus to perform more effective and standardized acupuncture treatments in selecting acupoints and procedures. Furthermore, the study has implications for informing clinicians and students about more impactful acupuncture strategies for addressing tinnitus.
DOI: 10.6084/m9.figshare.25449697
title: Supplementary Material for: Adjuvant treatment with S-1 in patients after R0-resection of adenocarcinoma of the stomach and esophagogastric junction – A multicenter phase I/II feasibility study (GMBH-STO-0114)

description: Introduction:
S-1 has been shown to be an effective adjuvant treatment option for East Asian patients who underwent gastrectomy for stage II/III gastric cancer. We conducted a phase I/II study to evaluate the feasibility, tolerability and efficacy of administering S-1 in the adjuvant setting after R0-resection of adenocarcinoma of the stomach and esophagogastric junction (EGJ) in Caucasian patients.
Methods:
In this single-cohort, open-label, phase I/II trial, we enrolled patients with locally advanced adenocarcinoma of the stomach or EGJ having undergone R0-resection with or without neoadjuvant treatment. One treatment cycle consisted of oral S-1 (30mg/m² bid) for 14 days. Cycles were repeated every 3 weeks for 18 cycles (54 weeks). Primary endpoint was feasibility and tolerability. Safety was evaluated according to the common toxicity criteria adverse events 4.0 criteria. Secondary endpoints were one-year relapse-free survival rate, relapse-free survival (RFS) and overall survival (OS). 
Results:
Between 10/2015 and 02/2018, 32 patients were enrolled in 12 German centres and 30 started adjuvant study treatment. Seventeen patients completed all 18 cycles. Two patients terminated study treatment due to adverse events (AEs), 7 due to patient’s or investigator’s decision and 4 due to recurrence or distant metastasis during adjuvant therapy. Dose levels were reduced to 25 mg/m² in 9 patients, and to 20 mg/m² in 1 patient. Of patients completing all 18 cycles, 5 did so with reduced dosage of S-1. Documented grade ≥ 3 AEs were neutropenia, diarrhoea, vomiting, polyneuropathy, palmar-plantar erythrodysaesthesia and rash. Serious AEs were observed in 7 patients. Median RFS was 32.2 months. One-year relapse-free survival rate was 77%. Data on OS were still premature at the end of the study.
Conclusion:
Adjuvant treatment with S-1 for one year is a feasible and safe treatment option for Caucasian patients diagnosed with gastric adenocarcinoma or cancer of the EGJ cancer after R0-resection.
DOI: 10.6084/m9.figshare.24105564
title: Water Quantification of Amorphous and Crystalline Ferric Sulfates Relevant to Mars-Laboratory Data

description: This dataset is the laboratory spectral data in the manuscript of Meng et al. submitted to JGR: planets.
DOI: 10.6084/m9.figshare.24105564.v3
title: Water Quantification of Amorphous and Crystalline Ferric Sulfates Relevant to Mars-Laboratory Data

description: This dataset is the laboratory spectral data in the manuscript of Meng et al. submitted to JGR: planets.
DOI: 10.6084/m9.figshare.24105564.v2
title: Water Quantification of Amorphous and Crystalline Ferric Sulfates Relevant to Mars-Laboratory Data

description: This dataset is the laboratory spectral data in the manuscript of Meng et al. submitted to JGR: planets.
DOI: 10.34740/kaggle/dsv/7902930
title: OnlineFree
DOI: 10.34740/kaggle/dsv/7902928
title: AutoXGB
DOI: 10.5281/zenodo.10845939
title: Berenike trench BE23-162 documentation

description: Dokumentacja wytworzona w ramach projektu badawczego finansowanego ze środków Narodowego Centrum Nauki nr 2021/43/D/HS3/00248 pt. Kulturowe, demograficzne i biologiczne profile postrzymskich (IV-VI w. n.e.) mieszkańców portu w Berenike (Egipt), na podstawie nieinwazyjnych, wykopaliskowych i bioarcheologicznych badań dwóch miejskich nekropolii.
DOI: 10.5281/zenodo.10845940
title: Berenike trench BE23-162 documentation

description: Dokumentacja wytworzona w ramach projektu badawczego finansowanego ze środków Narodowego Centrum Nauki nr 2021/43/D/HS3/00248 pt. Kulturowe, demograficzne i biologiczne profile postrzymskich (IV-VI w. n.e.) mieszkańców portu w Berenike (Egipt), na podstawie nieinwazyjnych, wykopaliskowych i bioarcheologicznych badań dwóch miejskich nekropolii.
DOI: 10.25625/8p4kjc/b8v1fu
title: Partition Coefficients Dependent on Lipid Composition.7z

description: Partition coefficients
DOI: 10.25625/8p4kjc/vher0b
title: Voltage Clamp Experiments.7z

description: Current traces for different cations
DOI: 10.25625/8p4kjc
title: Replication Data for: The Antimicrobial Fibupeptide Lugdunin Forms Water-Filled Channel Structures in Lipid Membranes

description: Fluorescence spectra and voltage-clamp current traces for the publication: The Antimicrobial Fibupeptide Lugdunin Forms Water-Filled Channel Structures in Lipid Membranes
DOI: 10.6084/m9.figshare.22791240
title: High-throughput screening and molecular dynamics simulations of natural products targeting LuxS/AI-2 system as a novel antibacterial strategy for antibiotic resistance in <i>Helicobacter pylori</i>

description: The main goal of treating any <i>Helicobacter pylori</i> (<i>H. pylori</i>)-related gastrointestinal disease is completely eradicating infection. Falling eradication efficiency, off-target effects, and patient noncompliance with prolonged and broad spectrums have sparked clinical interest in exploring other effective, safer therapeutic choices. As natural substances are risk-free and privileged with high levels of antibacterial activity, most of these natural chemical’s specific modes of action are unknown. With the aid of <i>in silico</i> molecular docking-based virtual screening studies and molecular dynamic simulations, the current study is intended to gather data on numerous such natural chemicals and assess their affinity for the S-ribosyl homocysteine lyase (LuxS) protein of <i>H. pylori</i>. The ligand with the highest binding energy with LuxS, glucoraphanin, catechin gallate and epigallocatechin gallate were rationally selected for further computational analysis. The solution stability of the three compounds’ optimal docking postures with LuxS was initially assessed using long-run molecular dynamics simulations. Using molecular dynamics simulation, the epigallocatechin gallate was found to be the most stable molecule with the highest binding free energy, indicating that it might compete with the natural ligand of the inhibitors. According to ADMET analysis, his phytochemical was a promising therapeutic candidate for an antibacterial action since it had a range of physicochemical, pharmacokinetic, and drug-like qualities and had no discernible adverse effects. Additional <i>in vitro</i>, <i>in vivo</i>, and clinical trials are needed to confirm the drug’s precise efficacy during <i>H. pylori</i> infection. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.22791240.v1
title: High-throughput screening and molecular dynamics simulations of natural products targeting LuxS/AI-2 system as a novel antibacterial strategy for antibiotic resistance in <i>Helicobacter pylori</i>

description: The main goal of treating any <i>Helicobacter pylori</i> (<i>H. pylori</i>)-related gastrointestinal disease is completely eradicating infection. Falling eradication efficiency, off-target effects, and patient noncompliance with prolonged and broad spectrums have sparked clinical interest in exploring other effective, safer therapeutic choices. As natural substances are risk-free and privileged with high levels of antibacterial activity, most of these natural chemical’s specific modes of action are unknown. With the aid of <i>in silico</i> molecular docking-based virtual screening studies and molecular dynamic simulations, the current study is intended to gather data on numerous such natural chemicals and assess their affinity for the S-ribosyl homocysteine lyase (LuxS) protein of <i>H. pylori</i>. The ligand with the highest binding energy with LuxS, glucoraphanin, catechin gallate and epigallocatechin gallate were rationally selected for further computational analysis. The solution stability of the three compounds’ optimal docking postures with LuxS was initially assessed using long-run molecular dynamics simulations. Using molecular dynamics simulation, the epigallocatechin gallate was found to be the most stable molecule with the highest binding free energy, indicating that it might compete with the natural ligand of the inhibitors. According to ADMET analysis, his phytochemical was a promising therapeutic candidate for an antibacterial action since it had a range of physicochemical, pharmacokinetic, and drug-like qualities and had no discernible adverse effects. Additional <i>in vitro</i>, <i>in vivo</i>, and clinical trials are needed to confirm the drug’s precise efficacy during <i>H. pylori</i> infection. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.23277497.v1
title: S-adenosyl-l-methionine interaction signatures in methyltransferases

description: The switching on or off of methylation, a change from a normal methylation to hyper or hypo methylation is implicated in many diseases that include cancers, infectious, neurodegenerative diseases and others. Methyltransferases are one of the most sought targets that have diversified for the methylation of a variety of substrates. However, without S-adenosyl-l-methionine (SAM), the universal methyl donor, the majority of the methyltransferases remain functionally inactive. In this article, we did a comprehensive analysis of all available SAM-receptor crystal structures at atom, moiety and structure levels to gain deeper insights into the structure and function of SAM. SAM demonstrated flexibility in binding to a variety of receptors irrespective of the size of the binding pockets. Further analysis of the binding pockets resulted in all SAM conformations clustering into four natural shapes. The conserved interaction analysis provides an unambiguous orientation of SAM binding to receptors which has been elusive till now. SAM peptide moiety (SPM) and SAM nucleobase moiety (SNM) show up to 89% interactions with receptors whereas only 11% interactions with SAM ribose moiety (SRM). It is found that SPM and SNM terminal atoms anchor to the highly conserved receptor subsites creating a workbench for catalysis. It is seen that every interacting atom and its position is crucial in the methyl transfer phenomenon. A very unique observation is that the methyl group of SAM does not have even one interaction with the receptor. The deep insights gained help in the design and development of novel drugs against the methyltransferases. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.23277497
title: S-adenosyl-l-methionine interaction signatures in methyltransferases

description: The switching on or off of methylation, a change from a normal methylation to hyper or hypo methylation is implicated in many diseases that include cancers, infectious, neurodegenerative diseases and others. Methyltransferases are one of the most sought targets that have diversified for the methylation of a variety of substrates. However, without S-adenosyl-l-methionine (SAM), the universal methyl donor, the majority of the methyltransferases remain functionally inactive. In this article, we did a comprehensive analysis of all available SAM-receptor crystal structures at atom, moiety and structure levels to gain deeper insights into the structure and function of SAM. SAM demonstrated flexibility in binding to a variety of receptors irrespective of the size of the binding pockets. Further analysis of the binding pockets resulted in all SAM conformations clustering into four natural shapes. The conserved interaction analysis provides an unambiguous orientation of SAM binding to receptors which has been elusive till now. SAM peptide moiety (SPM) and SAM nucleobase moiety (SNM) show up to 89% interactions with receptors whereas only 11% interactions with SAM ribose moiety (SRM). It is found that SPM and SNM terminal atoms anchor to the highly conserved receptor subsites creating a workbench for catalysis. It is seen that every interacting atom and its position is crucial in the methyl transfer phenomenon. A very unique observation is that the methyl group of SAM does not have even one interaction with the receptor. The deep insights gained help in the design and development of novel drugs against the methyltransferases. Communicated by Ramaswamy H. Sarma