cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15151/esrf-es-512142340
title: Morphogenesis of highly ordered mesoporous structures produced by single cell organisms

description: Nature is known to form a variety of complex architectures with exquisite structural control. These include 2D mesoporous silica structures found in the cell walls of diatoms and 3D mesoporous crystalline calcite structures found in the cysts of some dinoflagellates. Both examples exhibit long-range morphological regularity, which is beyond the reach of current human technology. In the proposed experiment, we will apply nano-holotomography imaging method to follow the morphological evolution of commonly studied model species of diatoms and dinoflagellates with the goal of: (i) understanding the forces and thermodynamic constraints that govern the formation of highly regular 2D and 3D mesoporous biomineralized structures (morphogenesis); and (ii) correlating between the morphology and the mechanical performance of these architectures (function).
DOI: 10.5517/ccdc.csd.cc24ydq7
title: CCDC 1994469: Experimental Crystal Structure Determination

description: Related Article: Jitendra Nath, Jubaraj B. Baruah|2021|Cryst.Growth Des.|21|5325|doi:10.1021/acs.cgd.1c00643
DOI: 10.15151/esrf-es-510968240
title: U distribution and speciation in Natural Sedimentary Phosphates

description: U distribution and speciation in Natural Sedimentary Phosphates
DOI: 10.5517/ccdc.csd.cc24ydr8
title: CCDC 1994470: Experimental Crystal Structure Determination

description: Related Article: Jitendra Nath, Jubaraj B. Baruah|2021|Cryst.Growth Des.|21|5325|doi:10.1021/acs.cgd.1c00643
DOI: 10.5517/ccdc.csd.cc24yds9
title: CCDC 1994471: Experimental Crystal Structure Determination

description: Related Article: Jitendra Nath, Jubaraj B. Baruah|2021|Cryst.Growth Des.|21|5325|doi:10.1021/acs.cgd.1c00643
DOI: 10.15151/esrf-es-510968852
title: Selective Capture of Heavy Metal Ions by Bioinspired Polymers Detected by Element-Specific Localization with Grazing Incidence X-ray Fluores

description: To remove toxic heavy metal ions from ground water and river, many developing countries plant trees, which is called “phytoremediation”. Phytochelatin in plants is an oligomer of glutathione, which captures heavy metal ions with a high sensitivity and keep them in vacuoles. Inspired by phytochelatin’s structure, we synthesized polymers possessing –SH and –COOH side chains. The proposed experiment aims to unravel the mechanism how bio-inspired polymers capture Cd2+ by simultaneous X-ray reflectivity (XRR) and grazing incidence X-ray fluorescence (GIXF) techniques. Using XRR we plan to detect the conformational change of polymer chains caused by Cd2+, while the number and position of Cd2+ will be calculated from the GIXF data. As our preliminary data showed that our polymer could reduce [Cd2+] to the level fulfilling the environmental standard, we believe the proposed project has a high impact to the broad scientific community.
DOI: 10.5517/ccdc.csd.cc24ydtb
title: CCDC 1994472: Experimental Crystal Structure Determination

description: Related Article: Jitendra Nath, Jubaraj B. Baruah|2021|Cryst.Growth Des.|21|5325|doi:10.1021/acs.cgd.1c00643
DOI: 10.5517/ccdc.csd.cc273gnh
title: CCDC 2058916: Experimental Crystal Structure Determination

description: Related Article: Rouzbeh Samii, David Zanders, Anton Fransson, Goran Bačić, Sean T. Barry, Lars Ojamäe, Vadim Kessler, Henrik Pedersen, Nathan J. O’Brien|2021|Inorg.Chem.|60|12759|doi:10.1021/acs.inorgchem.1c00695
DOI: 10.5517/ccdc.csd.cc27lz3y
title: CCDC 2073810: Experimental Crystal Structure Determination

description: Related Article: Na Luo, Yu-Fei Ao, De-Xian Wang, Qi-Qiang Wang|2021|Angew.Chem.,Int.Ed.|60|20650|doi:10.1002/anie.202106509
DOI: 10.5517/ccdc.csd.cc27lz4z
title: CCDC 2073811: Experimental Crystal Structure Determination

description: Related Article: Na Luo, Yu-Fei Ao, De-Xian Wang, Qi-Qiang Wang|2021|Angew.Chem.,Int.Ed.|60|20650|doi:10.1002/anie.202106509
DOI: 10.5517/ccdc.csd.cc27lz50
title: CCDC 2073812: Experimental Crystal Structure Determination

description: Related Article: Na Luo, Yu-Fei Ao, De-Xian Wang, Qi-Qiang Wang|2021|Angew.Chem.,Int.Ed.|60|20650|doi:10.1002/anie.202106509
DOI: 10.5517/ccdc.csd.cc28185s
title: CCDC 2086584: Experimental Crystal Structure Determination

description: Related Article: Jitendra Nath, Jubaraj B. Baruah|2021|Cryst.Growth Des.|21|5325|doi:10.1021/acs.cgd.1c00643
DOI: 10.25442/hku.16531497
title: Supporting data for "One Health investigation of multidrug resistance efflux pump OqxAB-positive Escherichia coli from food-chain and human samples"

description: The excel file uploaded includes all the experiment data for the Phd thesis titled "One Health investigation of multidrug resistance efflux pump OqxAB-positive Escherichia coli from food-chain and human samples". All data in the thesis can be found in this masater-file.<br>Data included in the excel including collected sample sets from animal faeces, food, and surface swab. Microbiological analysis result including susceptibility test of bacteria isolated from these samples is also included in the excel file. Further more molecular analysis result of antibiotic resistance genes and virulence factors detection, and basic information and analysis result of Next generation sequencing is also presented. Result of pathogenicity testing and disinfection efficiency testing specific to this project is also included.<br>
DOI: 10.25442/hku.16531497.v1
title: Supporting data for "One Health investigation of multidrug resistance efflux pump OqxAB-positive Escherichia coli from food-chain and human samples"

description: The excel file uploaded includes all the experiment data for the Phd thesis titled "One Health investigation of multidrug resistance efflux pump OqxAB-positive Escherichia coli from food-chain and human samples". All data in the thesis can be found in this masater-file.<br>Data included in the excel including collected sample sets from animal faeces, food, and surface swab. Microbiological analysis result including susceptibility test of bacteria isolated from these samples is also included in the excel file. Further more molecular analysis result of antibiotic resistance genes and virulence factors detection, and basic information and analysis result of Next generation sequencing is also presented. Result of pathogenicity testing and disinfection efficiency testing specific to this project is also included.<br>
DOI: 10.14457/tu.the.2020.306
title: แผนธุรกิจร้านอาหาร “เส้นจันท์ X”

description: ในปัจจุบันรูปแบบการบริโภคอาหารของผู้บริโภคได้เปลี่ยนไปจากแต่ก่อนที่เวลาจะรับประทานอาหารต้องไปถึงที่ร้าน หรือ ซื้อกลับ แต่เมื่อเทคโนโลยีได้มีการพัฒนาจากแต่ก่อนทำให้ผู้บริโภคไม่จำเป็นต้องไปถึงที่ร้านก็สามารถรับประทานอาหารที่สถานที่ไหนก็ได้แล้วแต่ความสะดวก เพียงแค่กดสั่งอาหารจากแอปพลิเคชันของ Platform Food Delivery ต่าง ๆ ผ่านทางโทรศัพท์มือถือ จึงเป็นที่มาของการทำร้านอาหารแบบ Ghost Kitchen หรือร้านอาหารที่ไม่มีหน้าร้านนี้ ร้านอาหาร “เส้นจันท์ X” เป็นร้านอาหารที่ขายอาหารที่มีวัตถุดิบหลักคือเส้นจันท์และเน้นไปที่ซีฟู้ดเป็นหลัก ได้แก่ ปูม้า (ทั้งเป็นตัวและเฉพาะเนื้อปู) กุ้งลายเสือ หอยเชลล์ และ ปลาหมึกกล้วย (มีไข่) ในทุกเมนูขอร้านซึ่งเน้นการปรุงสดใหม่ทุกจาน โดยปราศจากการใช้ผงชูรส มีเมนูหลักประจำร้านคือ เส้นจันท์ผัดปูม้า ซึ่งเป็นเมนูที่มีชื่อเสียงของจังหวัดจันทบุรี มีจุดเด่นในเรื่องของรสชาติเข้มข้น หวาน เผ็ด เปรี้ยว โดยทุกเมนูลูกค้าสามารถเลือก Topping ได้อิสระ ซึ่งในปัจจุบันร้านอาหารที่ขายเมนูนี้ในจังหวัดกรุงเทพมหานครมีจำนวนน้อยมากทางผู้จัดทำจึงเห็นโอกาสในทางธุรกิจ โดยกลุ่มเป้าหมายหลักของทางร้าน คือ กลุ่มคนที่ชื่นชอบอาหารประเภทเส้น และซีฟู้ดโดยมีช่วงอายุตั้งแต่ 18 ปีขึ้นไป รายได้อยู่ในระดับปานกลางจนถึงสูง ทางร้านจะมีการทำการตลาดผ่านช่องทางโซเชี่ยลมีเดีย เว็บไซต์รีวิว และการเลือกใช้อินฟลูเอนเซอร์ เพื่อสร้างการรับรู้เกี่ยวกับร้านและเพื่อทำให้เข้าถึงกลุ่มเป้าหมายได้อย่างรวดเร็ว นอกจากนี้ยังเพิ่มโอกาสในการตัดสินใจซื้ออีกด้วย ที่ตั้งของร้านจะอยู่บริเวณถนนพระราม 9 ซอย 7 เขตห้วยขวาง กรุงเทพมหานคร โดยลักษณะของร้านจะเป็นห้องแถว 2 โดยการเลือกทำเลบริเวณนี้เนื่องจากบริเวณที่ตั้งตำแหน่งนี้เป็นจุดที่อยู่ใจกลางเมืองซึ่งครอบคลุมในหลายพื้นที่สำคัญของกรุงเทพมหานครที่มีกลุ่มเป้าหมายของทางร้านอยู่เป็นจำนวนมาก ในตอนเริ่มต้นธุรกิจทางร้านจะใช้เงินลงทุน จำนวน 280,400 บาท จากส่วนของเจ้าของทั้งหมดและมีต้นทุนเฉลี่ยถ่วงน้ำหนักอยู่ที่ 10.16% มีอัตราผลตอบแทนภายในจากการดำเนินกิจการอยู่ที่ 83.29% โดยมีระยะเวลาในการคืนทุน 3 ปี 2 เดือน ซึ่งสอดคล้องกับเป้าหมายที่ทางร้านได้ตั้งไว้ ดังนั้นธุรกิจนี้จึงมีความน่าสนใจในการลงทุน
DOI: 10.5281/zenodo.5469916
title: curing monitorin by dea analysis

description: Ionic viscosity, los factor and temperature measurements vs time of epoxy resin in the infusion process with NCFs. XY, Zup and Zdown flows.
DOI: 10.5281/zenodo.5469915
title: curing monitorin by dea analysis

description: Ionic viscosity, los factor and temperature measurements vs time of epoxy resin in the infusion process with NCFs. XY, Zup and Zdown flows.
DOI: 10.5281/zenodo.5469922
title: Thickness monitoring by laser

description: Thickness behaviour in the preforming process in hot drape forming equipment. Influence of temperature, preforming stages, and binder presence.
DOI: 10.5281/zenodo.5469921
title: Thickness monitoring by laser

description: Thickness behaviour in the preforming process in hot drape forming equipment. Influence of temperature, preforming stages, and binder presence.
DOI: 10.6084/m9.figshare.16577390.v1
title: Environmental variable data of Lianhuan Lake.xlsx

description: This document describes the environmental variables of Lianhuan Lake in spring, summer and autumn
DOI: 10.5281/zenodo.4089417
title: Mevalonate kinase mutations

description: This dataset describes the effects of several mutations to human mevalonate kinase. The dataset is designed to be used with the Aquaria molecular graphics system (e.g., https://aquaria.app/Q03426/1kvk?zenodo.3632187.MVK).
DOI: 10.6084/m9.figshare.13705165.v1
title: Evaluating the Content Validity of a New On-Road Driving Test

description: This study aimed to examine the content validity of on-road tests in real traffic environments over 4 phases. Phase 1: Extracted on-road test items from the previous study. Phase 2: Conducted a semi-structured interview with occupational therapists and driving instructors, and analyzed the qualitative data. Phase 3: Developed texts for the new on-road tests. Phase 4: Conducted a web-based Delphi survey. Phase 1: Extracted the large items (1006 labels) from 18 on-road tests. Phase 2: Categorized 49 items of the on-road tests into the 11 categories. Phase 3: Created new on-road test items. Phase 4: After four rounds of the web-based Delphi survey, consent was obtained for all items from more than 80% of respondents. Finally, we reached a consensus with 44 items in the driving school evaluation and 47 in the public on-road test. Our results support strong content validity of the on-road test regarding driving behavior.
DOI: 10.6084/m9.figshare.13498996
title: Effects of Preferred Music Listening on Adherence to Upper Extremity Home Programs

description: This study investigated the effect of preferred music listening on adherence to home practice. This study implemented a single-subject, reversal design with additional pre/post- measures. Seven participants with chronic hemiparesis and aphasia completed the study. Participants received an individualized, repetitive task practice upper extremity home program and a preferred music playlist to listen to during intervention phases. The primary outcome was adherence to practice as measured by self-reported session duration and number of repetitions recorded in an aphasia-friendly logbook. All logbook data were analyzed visually for within phase and between phase differences. Visual analysis revealed no consistent effect of preferred music listening on adherence to home practice for either variable. C-statistic analyses confirmed these findings. In this sample, preferred music listening during practice did not modify adherence variables. Future studies should explore other strategies to increase home program adherence. ClinicalTrials.gov NCT02906956
DOI: 10.6084/m9.figshare.13705165
title: Evaluating the Content Validity of a New On-Road Driving Test

description: This study aimed to examine the content validity of on-road tests in real traffic environments over 4 phases. Phase 1: Extracted on-road test items from the previous study. Phase 2: Conducted a semi-structured interview with occupational therapists and driving instructors, and analyzed the qualitative data. Phase 3: Developed texts for the new on-road tests. Phase 4: Conducted a web-based Delphi survey. Phase 1: Extracted the large items (1006 labels) from 18 on-road tests. Phase 2: Categorized 49 items of the on-road tests into the 11 categories. Phase 3: Created new on-road test items. Phase 4: After four rounds of the web-based Delphi survey, consent was obtained for all items from more than 80% of respondents. Finally, we reached a consensus with 44 items in the driving school evaluation and 47 in the public on-road test. Our results support strong content validity of the on-road test regarding driving behavior.
DOI: 10.6084/m9.figshare.13498996.v1
title: Effects of Preferred Music Listening on Adherence to Upper Extremity Home Programs

description: This study investigated the effect of preferred music listening on adherence to home practice. This study implemented a single-subject, reversal design with additional pre/post- measures. Seven participants with chronic hemiparesis and aphasia completed the study. Participants received an individualized, repetitive task practice upper extremity home program and a preferred music playlist to listen to during intervention phases. The primary outcome was adherence to practice as measured by self-reported session duration and number of repetitions recorded in an aphasia-friendly logbook. All logbook data were analyzed visually for within phase and between phase differences. Visual analysis revealed no consistent effect of preferred music listening on adherence to home practice for either variable. C-statistic analyses confirmed these findings. In this sample, preferred music listening during practice did not modify adherence variables. Future studies should explore other strategies to increase home program adherence. ClinicalTrials.gov NCT02906956
DOI: 10.6084/m9.figshare.15131397
title: 1987 heatwave in Greece: survival analysis in Piraeus data

description: This is part of the BSc thesis Geronikolou et al 1991<br>
DOI: 10.6084/m9.figshare.15131397.v1
title: 1987 heatwave in Greece: survival analysis in Piraeus data

description: This is part of the BSc thesis Geronikolou et al 1991<br>
DOI: 10.6084/m9.figshare.15010815
title: Supplementary Material for: Stunting and Combined Overweight with Stunting Among Schoolchildren in Kuwait: Trends over a 13-Year Period

description: Medicine
DOI: 10.6084/m9.figshare.15010815.v1
title: Supplementary Material for: Stunting and Combined Overweight with Stunting Among Schoolchildren in Kuwait: Trends over a 13-Year Period

description: Medicine
DOI: 10.5281/zenodo.5469978
title: Consensus machine-learning models for protein-ligand binding affinity estimation

description: <strong>Motivation:</strong> In structure-based virtual screening, machine learning based scoring function gained popularity in the last few years as they outperformed classical scoring function. The protein-ligand system can be encoded by a set of orthogonal descriptor spaces, which are then mined by machine learning algorithms to find a relationship with the binding affinity experimental value. <strong> </strong> <strong>Results:</strong> In this work we propose our modelling approach to derive a new scoring function, derived from a combination of multiple descriptor spaces coupled with machine learning algorithms ensembled in consensus. The SF has been trained on the PDBbind v.2019 data and has been extensively internally and externally validated on a large set of complexes. When benchmarked on the PDBbind core set, it achieved better performance than state-of-the-art counterparts, scoring: R<sub>Pearson </sub>= 0.85-0.86 r<sup>2</sup> = 0.70-0.72 and RMSE = 1.15-1.21. As highlights: (i) an applicability domain definition has been implemented to delimit the SF’s application boundaries, and (ii) a mechanistic interpretation is proposed by investigating the contribution of each protein-ligand atom pairs in the prediction of the binding affinity, which could provide a support in the lead-optimization process. <strong> </strong> <strong>Availability and implementation:</strong> Our scoring function is freely available through the webportal: https://predictor.exscalate.eu/
DOI: 10.5281/zenodo.5255223
title: Consensus machine-learning models for protein-ligand binding affinity estimation

description: <strong>Motivation:</strong> In structure-based virtual screening, machine learning based scoring function gained popularity in the last few years as they outperformed classical scoring function. The protein-ligand system can be encoded by a set of orthogonal descriptor spaces, which are then mined by machine learning algorithms to find a relationship with the binding affinity experimental value. <strong> </strong> <strong>Results:</strong> In this work we propose our modelling approach to derive a new scoring function, derived from a combination of multiple descriptor spaces coupled with machine learning algorithms ensembled in consensus. The SF has been trained on the PDBbind v.2019 data and has been extensively internally and externally validated on a large set of complexes. When benchmarked on the PDBbind core set, it achieved better performance than state-of-the-art counterparts, scoring: R<sub>Pearson </sub>= 0.85-0.86 r<sup>2</sup> = 0.70-0.72 and RMSE = 1.15-1.21. As highlights: (i) an applicability domain definition has been implemented to delimit the SF’s application boundaries, and (ii) a mechanistic interpretation is proposed by investigating the contribution of each protein-ligand atom pairs in the prediction of the binding affinity, which could provide a support in the lead-optimization process. <strong> </strong> <strong>Availability and implementation:</strong> Our scoring function is freely available through the webportal: https://predictor.exscalate.eu/
DOI: 10.5281/zenodo.5482216
title: Mevalonate kinase mutations

description: This dataset describes the effects of several mutations to human mevalonate kinase. The dataset is designed to be used with the Aquaria molecular graphics system (e.g., https://aquaria.app/Q03426/1kvk?zenodo.3632187.MVK).
DOI: 10.5281/zenodo.5476201
title: EURAKNOS data model v1

description: EURAKNOS data model v1
DOI: 10.5281/zenodo.5476200
title: EURAKNOS data model v1

description: EURAKNOS data model v1
DOI: 10.21227/j5gw-6k79
title: Dataset for DynO-IoT ontology

description: We have prepared a synthetic dataset to detect and add new devices in DynO-IoT ontology. This dataset consists of 1250 samples and has 35 features, such as feature-of-interest, device, sensor, sensor output, deployment, accuracy, unit, observation, actuator, actuation, actuating range, tag, reader, writer, etc.
DOI: 10.5281/zenodo.5464943
title: goosynthtrain1

description: goosynthtrain1
DOI: 10.5517/ccdc.csd.cc286hcc
title: CCDC 2091612: Experimental Crystal Structure Determination

description: Related Article: Xiangyu Tan, Jianqiang Zhang, Xingyuan Liu, Yi Jin|2021|Tetrahedron Lett.|80|153322|doi:10.1016/j.tetlet.2021.153322
DOI: 10.5517/ccdc.csd.cc286hdd
title: CCDC 2091613: Experimental Crystal Structure Determination

description: Related Article: Xiangyu Tan, Jianqiang Zhang, Xingyuan Liu, Yi Jin|2021|Tetrahedron Lett.|80|153322|doi:10.1016/j.tetlet.2021.153322
DOI: 10.5517/ccdc.csd.cc26z7s7
title: CCDC 2054859: Experimental Crystal Structure Determination

description: Related Article: Margarita Bulatova, Daniil M. Ivanov, J. Mikko Rautiainen, Mikhail A. Kinzhalov, Khai-Nghi Truong, Manu Lahtinen, Matti Haukka|2021|Inorg.Chem.|60|13200|doi:10.1021/acs.inorgchem.1c01591
DOI: 10.6084/m9.figshare.14909850
title: NATIC: Naming Amplified Tests based on Improved Coverage

description: Test amplification generates new test cases that improve the coverage of an existing test suite. To convince developers to integrate these new test cases into their test suite, it is crucial to convey the behavior and the improvement in coverage that the amplified test case provides. In this paper, we present NATIC, an approach to generate names for amplified test cases based on the methods they additionally cover, compared to the existing test suite. In a survey among 16 participants with a background in Computer Science, we show that the test names generated by NATIC perform similarly to ones written by experts.According to the participants, the names by NATIC outperform them with respect to informing about coverage improvement, but lack in conveying the test’s behavior. Finally, we discuss how a restriction to two mentioned methods per name would improve the understandability of the test names generated by NATIC.
DOI: 10.6084/m9.figshare.14909850.v3
title: NATIC: Naming Amplified Tests based on Improved Coverage

description: Test amplification generates new test cases that improve the coverage of an existing test suite. To convince developers to integrate these new test cases into their test suite, it is crucial to convey the behavior and the improvement in coverage that the amplified test case provides. In this paper, we present NATIC, an approach to generate names for amplified test cases based on the methods they additionally cover, compared to the existing test suite. In a survey among 16 participants with a background in Computer Science, we show that the test names generated by NATIC perform similarly to ones written by experts.According to the participants, the names by NATIC outperform them with respect to informing about coverage improvement, but lack in conveying the test’s behavior. Finally, we discuss how a restriction to two mentioned methods per name would improve the understandability of the test names generated by NATIC.
DOI: 10.6084/m9.figshare.14909850.v2
title: NATIC: Naming Amplified Tests based on Improved Coverage

description: Test amplification generates new test cases that improve the coverage of an existing test suite. To convince developers to integrate these new test cases into their test suite, it is crucial to convey the behavior and the improvement in coverage that the amplified test case provides. In this paper, we present NATIC, an approach to generate names for amplified test cases based on the methods they additionally cover, compared to the existing test suite. In a survey among 16 participants with a background in Computer Science, we show that the test names generated by NATIC perform similarly to ones written by experts.According to the participants, the names by NATIC outperform them with respect to informing about coverage improvement, but lack in conveying the test’s behavior. Finally, we discuss how a restriction to two mentioned methods per name would improve the understandability of the test names generated by NATIC.
DOI: 10.6084/m9.figshare.14910486
title: Removing Redundant Statements in Amplified Test Cases

description: Test amplification generates new tests by modifying existing, manually written tests. Up until now, this process preserves statements that were relevant for the original test case but are no longer needed for the behavior of the new test case. These unnecessary statements impact the readability of the tests in question. As a part of the effort to make amplified test cases more readable, we investigate dynamic slicing, taint analysis and static analysis as approaches to remove redundant statements. We design and evaluate a simple static analysis approach that we implemented as part of DSpot. Our empirical evaluation on 274 amplified test cases shows that the implemented approach works well: while being rudimentary, it is able to remove a significant portion of the redundant statements in the amplified test cases. While the removal of the statements themselves is relatively fast, verifying that the tests still work as intended through mutation testing is still resource-intensive.