cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2dhpvg
title: CCDC 2219626: Experimental Crystal Structure Determination

description: Related Article: Xinlei Chen, Chengzhe Shi, Xunjie Zheng, Yaoqi Zhen, Shouwen Jin, Bin Liu, Xiaodan Ma, Bin Chen, Daqi Wang|2024|J.Mol.Struct.|1298|136942|doi:10.1016/j.molstruc.2023.136942
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2dhpwh
title: CCDC 2219627: Experimental Crystal Structure Determination

description: Related Article: Xinlei Chen, Chengzhe Shi, Xunjie Zheng, Yaoqi Zhen, Shouwen Jin, Bin Liu, Xiaodan Ma, Bin Chen, Daqi Wang|2024|J.Mol.Struct.|1298|136942|doi:10.1016/j.molstruc.2023.136942
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2dhpxj
title: CCDC 2219628: Experimental Crystal Structure Determination

description: Related Article: Xinlei Chen, Chengzhe Shi, Xunjie Zheng, Yaoqi Zhen, Shouwen Jin, Bin Liu, Xiaodan Ma, Bin Chen, Daqi Wang|2024|J.Mol.Struct.|1298|136942|doi:10.1016/j.molstruc.2023.136942
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2d1dql
title: CCDC 2205889: Experimental Crystal Structure Determination

description: Related Article: Xinlei Chen, Chengzhe Shi, Xunjie Zheng, Yaoqi Zhen, Shouwen Jin, Bin Liu, Xiaodan Ma, Bin Chen, Daqi Wang|2024|J.Mol.Struct.|1298|136942|doi:10.1016/j.molstruc.2023.136942
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2dhpyk
title: CCDC 2219629: Experimental Crystal Structure Determination

description: Related Article: Xinlei Chen, Chengzhe Shi, Xunjie Zheng, Yaoqi Zhen, Shouwen Jin, Bin Liu, Xiaodan Ma, Bin Chen, Daqi Wang|2024|J.Mol.Struct.|1298|136942|doi:10.1016/j.molstruc.2023.136942
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2g5z8x
title: CCDC 2269859: Experimental Crystal Structure Determination

description: Related Article: Ying Sun, Jing Feng, Song Qin, Shaomin Fu, Bo Liu|2023|Org.Lett.|25|8072|doi:10.1021/acs.orglett.3c03136
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc26bxwc
title: CCDC 2036293: Experimental Crystal Structure Determination

description: Related Article: Margarita V. Marchuk, Yuri A. Vorotnikov, Natalia V. Kuratieva, Michael A. Shestopalov|2024|Inorg.Chim.Acta|560|121819|doi:10.1016/j.ica.2023.121819
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2g5z7w
title: CCDC 2269858: Experimental Crystal Structure Determination

description: Related Article: Ying Sun, Jing Feng, Song Qin, Shaomin Fu, Bo Liu|2023|Org.Lett.|25|8072|doi:10.1021/acs.orglett.3c03136
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5281/zenodo.10167952
title: Dataset related to article "Development of Personalized Thrombogenesis and Thrombin Generation Assays to Assess Endothelial Dysfunction in Cardiovascular Diseases"

description: This record contains raw data related to article "Development of Personalized Thrombogenesis and Thrombin Generation Assays to Assess Endothelial Dysfunction in Cardiovascular Diseases"
Abstract
The study of endothelial dysfunction (ED) is crucial to identify the pathogenetic mechanism(s) and provide indications for patient management in cardiovascular diseases. It is currently hindered by the limited availability of patient-specific primary endothelial cells (ECs). Endothelial colony-forming cells (ECFCs) represent an optimal non-invasive tool to overcome this issue. Therefore, we investigated the use of ECFCs as a substrate in thrombogenesis and thrombin generation assay (TGA) to assess ED. Both assays were set up on human umbilical vein endothelial cells (HUVECs) and then tested on ECFCs obtained from healthy donors. To prove the ability of the assays to detect endothelial activation, ECs stimulated with TNFα were compared with unstimulated ECs. EC activation was confirmed by the upregulation of VCAM-1 and Tissue Factor expression. Both assays discriminated between unstimulated and activated HUVECs and ECFCs, as significantly higher platelet deposition and fibrin formation in thrombogenesis assay, and thrombin generation in TGA, were observed when TNFα-activated ECs were used as a substrate. The amount of fibrin and thrombin measured in the two assays were directly correlated. Our results support the combined use of a thrombogenesis assay and TGA performed on patient-derived ECFCs to provide a personalized global assessment of ED relevant to the patient's hemostatic profile.
DOI: 10.5281/zenodo.10167953
title: Dataset related to article "Development of Personalized Thrombogenesis and Thrombin Generation Assays to Assess Endothelial Dysfunction in Cardiovascular Diseases"

description: This record contains raw data related to article "Development of Personalized Thrombogenesis and Thrombin Generation Assays to Assess Endothelial Dysfunction in Cardiovascular Diseases"
Abstract
The study of endothelial dysfunction (ED) is crucial to identify the pathogenetic mechanism(s) and provide indications for patient management in cardiovascular diseases. It is currently hindered by the limited availability of patient-specific primary endothelial cells (ECs). Endothelial colony-forming cells (ECFCs) represent an optimal non-invasive tool to overcome this issue. Therefore, we investigated the use of ECFCs as a substrate in thrombogenesis and thrombin generation assay (TGA) to assess ED. Both assays were set up on human umbilical vein endothelial cells (HUVECs) and then tested on ECFCs obtained from healthy donors. To prove the ability of the assays to detect endothelial activation, ECs stimulated with TNFα were compared with unstimulated ECs. EC activation was confirmed by the upregulation of VCAM-1 and Tissue Factor expression. Both assays discriminated between unstimulated and activated HUVECs and ECFCs, as significantly higher platelet deposition and fibrin formation in thrombogenesis assay, and thrombin generation in TGA, were observed when TNFα-activated ECs were used as a substrate. The amount of fibrin and thrombin measured in the two assays were directly correlated. Our results support the combined use of a thrombogenesis assay and TGA performed on patient-derived ECFCs to provide a personalized global assessment of ED relevant to the patient's hemostatic profile.
DOI: 10.5281/zenodo.10168474
title: Dataset related to article "Pathologic tumor response to neoadjuvant therapy in resected pancreatic cancer: does it affect prognosis? "

description: This record contains raw data related to article "Pathologic tumor response to neoadjuvant therapy in resected pancreatic cancer: does it affect prognosis?"
Abstract
Neoadjuvant therapy (NAT) + surgical resection for pancreatic cancer (PC) has gained consensus in recent years. Pathological response (PR) is generally assessed according to the College of American Pathologists grading system, ranging from 0 (complete response) to 3 (no response). The aim of our study is to evaluate the PR in a series of resections for PC after NAT and its prognostic implication. 112 patients undergone NAT and resection for PC between 2011 and 2020 were retrospectively evaluated. PR was 0/1, 2 and 3 in 18 (15%), 79 (61%) and 29 (24%) cases, respectively. Chemotherapy regimens different from FOLFIRINOX and gemcitabine + nab-paclitaxel (OR 11.61 (2.53-53.36), p = 0.002) and lymphovascular invasion (OR 11.28 (1.89-67.23), p = 0.008) were associated to PR-3. Median follow-up was 25.8 (3.6-130.5) months. For PR-0/1, PR-2 and PR-3, median DFS was 45.8, 11.5, 4.6 months (p < 0.0001), respectively, while median OS was not reached, 27.1 and 17.5 months (p = 0.0006), respectively. At univariate analysis, PR-0/1 was significantly associated to better DFS and OS (HR 0.33 (0.17-0.67), p = 0.002; HR 0.20 (0.07-0.54), p = 0.002, respectively). At multivariate analysis, pancreaticoduodenectomy (HR 0.50 (0.30-0.84), p = 0.009), LNR (HR 27.14 (1.21-608.9), p = 0.038) and lymphovascular invasion (HR 1.99 (1.06-3.76), p = 0.033) were independently associated to DFS; pre-treatment CA 19.9 value (HR 1.00 (1.00-1.00), p = 0.025), post-treatment resectability status (HR 0.51 (0.28-0.95), p = 0.035), pancreaticoduodenectomy (HR 0.56 (0.32-0.99), p = 0.050), severe morbidity (2.99 (1.22-7.55), p = 0.017), LNR (HR 56.8 (2.08-1548.3), p = 0.017), lymphovascular invasion (HR 2.18 (1.08-4.37), p = 0.029) were independently associated to OS. PR did not reach statistical significance at multivariate analysis. A favorable PR is observed only in a limited number of cases. The prognostic role of PR, despite being promising, remains unclear and further multicentric studies are needed.
DOI: 10.5281/zenodo.10168475
title: Dataset related to article "Pathologic tumor response to neoadjuvant therapy in resected pancreatic cancer: does it affect prognosis? "

description: This record contains raw data related to article "Pathologic tumor response to neoadjuvant therapy in resected pancreatic cancer: does it affect prognosis?"
Abstract
Neoadjuvant therapy (NAT) + surgical resection for pancreatic cancer (PC) has gained consensus in recent years. Pathological response (PR) is generally assessed according to the College of American Pathologists grading system, ranging from 0 (complete response) to 3 (no response). The aim of our study is to evaluate the PR in a series of resections for PC after NAT and its prognostic implication. 112 patients undergone NAT and resection for PC between 2011 and 2020 were retrospectively evaluated. PR was 0/1, 2 and 3 in 18 (15%), 79 (61%) and 29 (24%) cases, respectively. Chemotherapy regimens different from FOLFIRINOX and gemcitabine + nab-paclitaxel (OR 11.61 (2.53-53.36), p = 0.002) and lymphovascular invasion (OR 11.28 (1.89-67.23), p = 0.008) were associated to PR-3. Median follow-up was 25.8 (3.6-130.5) months. For PR-0/1, PR-2 and PR-3, median DFS was 45.8, 11.5, 4.6 months (p < 0.0001), respectively, while median OS was not reached, 27.1 and 17.5 months (p = 0.0006), respectively. At univariate analysis, PR-0/1 was significantly associated to better DFS and OS (HR 0.33 (0.17-0.67), p = 0.002; HR 0.20 (0.07-0.54), p = 0.002, respectively). At multivariate analysis, pancreaticoduodenectomy (HR 0.50 (0.30-0.84), p = 0.009), LNR (HR 27.14 (1.21-608.9), p = 0.038) and lymphovascular invasion (HR 1.99 (1.06-3.76), p = 0.033) were independently associated to DFS; pre-treatment CA 19.9 value (HR 1.00 (1.00-1.00), p = 0.025), post-treatment resectability status (HR 0.51 (0.28-0.95), p = 0.035), pancreaticoduodenectomy (HR 0.56 (0.32-0.99), p = 0.050), severe morbidity (2.99 (1.22-7.55), p = 0.017), LNR (HR 56.8 (2.08-1548.3), p = 0.017), lymphovascular invasion (HR 2.18 (1.08-4.37), p = 0.029) were independently associated to OS. PR did not reach statistical significance at multivariate analysis. A favorable PR is observed only in a limited number of cases. The prognostic role of PR, despite being promising, remains unclear and further multicentric studies are needed.
DOI: 10.5281/zenodo.10167448
title: Phasing out palm and soy biodiesel in the EU - Supporting document
DOI: 10.5281/zenodo.10167447
title: Phasing out palm and soy biodiesel in the EU - Supporting document
DOI: 10.6084/m9.figshare.24532956.v1
title: QSAR assessment of aquatic toxicity potential of diverse agrochemicals

description: The fast-increasing number of commercially produced chemicals challenges the experimental ecotoxicity assessment methods, which are costly, time-consuming, and dependent on the sacrifice of animals. In this regard, Quantitative Structure-Property/Activity Relationships (QSPR/QSAR) have led the way in developing ecotoxicity assessment models. In this study, QSAR models have been developed using the pEC<sub>50</sub> values of 82 diverse agrochemicals or agro-molecules against a planktonic crustacean <i>Daphnia magna</i> with easily interpretable 2D descriptors. Moreover, a link among octanol-water partition coefficient (K<sub>OW</sub>), bio-concentration factor (BCF), and critical body residue (CBR) has been addressed, and their imputation for the prediction of the toxicity endpoint (EC<sub>50</sub>) has been done with an objective of the advanced exploration of several ecotoxicological parameters for toxic chemicals. The developed partial least squares (PLS) models were validated rigorously and proved to be robust, sound, and immensely well-predictive. The final <i>Daphnia</i> toxicity model derived from experimental derived properties along with computed descriptors emerged better in statistical quality and predictivity than those obtained solely from computed descriptors. Additionally, the pEC<sub>50</sub> and other important properties (log K<sub>OW</sub>, log BCF, and log CBR) for a set of external agro-molecules, not employed in model development, were predicted to show the predictive ability of the models.
DOI: 10.6084/m9.figshare.24532956
title: QSAR assessment of aquatic toxicity potential of diverse agrochemicals

description: The fast-increasing number of commercially produced chemicals challenges the experimental ecotoxicity assessment methods, which are costly, time-consuming, and dependent on the sacrifice of animals. In this regard, Quantitative Structure-Property/Activity Relationships (QSPR/QSAR) have led the way in developing ecotoxicity assessment models. In this study, QSAR models have been developed using the pEC<sub>50</sub> values of 82 diverse agrochemicals or agro-molecules against a planktonic crustacean <i>Daphnia magna</i> with easily interpretable 2D descriptors. Moreover, a link among octanol-water partition coefficient (K<sub>OW</sub>), bio-concentration factor (BCF), and critical body residue (CBR) has been addressed, and their imputation for the prediction of the toxicity endpoint (EC<sub>50</sub>) has been done with an objective of the advanced exploration of several ecotoxicological parameters for toxic chemicals. The developed partial least squares (PLS) models were validated rigorously and proved to be robust, sound, and immensely well-predictive. The final <i>Daphnia</i> toxicity model derived from experimental derived properties along with computed descriptors emerged better in statistical quality and predictivity than those obtained solely from computed descriptors. Additionally, the pEC<sub>50</sub> and other important properties (log K<sub>OW</sub>, log BCF, and log CBR) for a set of external agro-molecules, not employed in model development, were predicted to show the predictive ability of the models.
DOI: 10.6084/m9.figshare.24598575
title: Raw_Data_SRTT_tDCS

description: A complex whole-body serial reaction time task was performed while participants received 20 minutes of transcranial direct current stimulation over either leg primary motor cortex (group = 4), bilateral dorsolateral prefrontal cortex (group = 1) or received sham stimulation (group = 3). SRTT learning was performed over two consecutive days with an inter-day interval of 24 hours. On day 1, 4 random sequences (R1-R4) were presented, followed by 15 learning sequences (S1-S15), followed by one random sequence (R5) at the end. On day 2, 1 random sequence was presented at the beginning (R1), followed by 15 learning sequences (S1-S15), followed by one random sequence (R2) at the end. We investigated the mean time participants took to complete the sequence (SRTT-tDCS_MTCS) and the mean time participants took to react to each upcoming item (SRTT_tDCS_ReT). Descriptives among other things include the number of recalled items participants would recall at the end of the second day (max: 12 items) and responses from a visual analog scale asking for Attention (A), Fatigue (F) and Discomfort (D) on a 1-10 scale.
DOI: 10.6084/m9.figshare.24598575.v1
title: Raw_Data_SRTT_tDCS

description: A complex whole-body serial reaction time task was performed while participants received 20 minutes of transcranial direct current stimulation over either leg primary motor cortex (group = 4), bilateral dorsolateral prefrontal cortex (group = 1) or received sham stimulation (group = 3). SRTT learning was performed over two consecutive days with an inter-day interval of 24 hours. On day 1, 4 random sequences (R1-R4) were presented, followed by 15 learning sequences (S1-S15), followed by one random sequence (R5) at the end. On day 2, 1 random sequence was presented at the beginning (R1), followed by 15 learning sequences (S1-S15), followed by one random sequence (R2) at the end. We investigated the mean time participants took to complete the sequence (SRTT-tDCS_MTCS) and the mean time participants took to react to each upcoming item (SRTT_tDCS_ReT). Descriptives among other things include the number of recalled items participants would recall at the end of the second day (max: 12 items) and responses from a visual analog scale asking for Attention (A), Fatigue (F) and Discomfort (D) on a 1-10 scale.
DOI: 10.25405/data.ncl.24549112
title: Long term ultraviolet treatment for macrofouling control in Northern and Southern hemispheres

description: Biofouling of marine structures must be controlled if crippling operational and maintenance costs are to be avoided and biological invasions prevented. However, traditional methods of biofouling control typically involve the use of toxic chemicals, which have their own drawbacks, both financial and environmental. For ships, the hull is the largest surface requiring a fouling-control coating, however there are other so-called ‘niche’ areas (up to 10% of total wetted area) that typically cannot be, or are not routinely, treated to prevent biofouling accumulation. The use of UV light is a tried and tested sterilization method that has been shown to also work underwater. However, the speed with which UV can be applied to large-scale biofouling control will be determined by the engineering challenges involved and the lack of basic understanding around the biological mode of action. The former is essential for effective translation of this established technology into a high-performance, industrially useful, fouling-control system. The latter will be important for environmental regulation and safe use as well as performance optimisation. Here, we developed two bespoke flow-through systems to replicate ship niche areas and deployed them in Melbourne, Australia, and North East England. We demonstrated a 40-90% reduction in biofouling coverage on silicone tiles embedded with UV-emitting LEDs, even as the LED output waned (after ~8000 hours). Image analysis and amplicon sequencing of 18S genes provided complementary information about the taxonomic composition of the fouling communities and highlighted some taxa, for example ascidians and diatoms, which may have, or in future develop, UV resistance. Interestingly, the UV treatment far exceeded performance estimates based upon the predicted attenuation distance of UV in seawater. Overall, while it is clear that UV treatment works in terms of its efficacy against the vast majority of observed fouling species, technical challenges remain, as do knowledge gaps surrounding the biological and ecological effects of widespread use.
DOI: 10.25405/data.ncl.24549112.v1
title: Long term ultraviolet treatment for macrofouling control in Northern and Southern hemispheres

description: Biofouling of marine structures must be controlled if crippling operational and maintenance costs are to be avoided and biological invasions prevented. However, traditional methods of biofouling control typically involve the use of toxic chemicals, which have their own drawbacks, both financial and environmental. For ships, the hull is the largest surface requiring a fouling-control coating, however there are other so-called ‘niche’ areas (up to 10% of total wetted area) that typically cannot be, or are not routinely, treated to prevent biofouling accumulation. The use of UV light is a tried and tested sterilization method that has been shown to also work underwater. However, the speed with which UV can be applied to large-scale biofouling control will be determined by the engineering challenges involved and the lack of basic understanding around the biological mode of action. The former is essential for effective translation of this established technology into a high-performance, industrially useful, fouling-control system. The latter will be important for environmental regulation and safe use as well as performance optimisation. Here, we developed two bespoke flow-through systems to replicate ship niche areas and deployed them in Melbourne, Australia, and North East England. We demonstrated a 40-90% reduction in biofouling coverage on silicone tiles embedded with UV-emitting LEDs, even as the LED output waned (after ~8000 hours). Image analysis and amplicon sequencing of 18S genes provided complementary information about the taxonomic composition of the fouling communities and highlighted some taxa, for example ascidians and diatoms, which may have, or in future develop, UV resistance. Interestingly, the UV treatment far exceeded performance estimates based upon the predicted attenuation distance of UV in seawater. Overall, while it is clear that UV treatment works in terms of its efficacy against the vast majority of observed fouling species, technical challenges remain, as do knowledge gaps surrounding the biological and ecological effects of widespread use.