cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2gsxbj
title: CCDC 2288058: Experimental Crystal Structure Determination

description: Related Article: Mohammad Reza Yousefshahi, Abdollah Neshat, Elham Tahmasebi, Vaclav Eigner, Michal Dusek, Farzaneh Osanlou|2025|New J.Chem.|49|3328|doi:10.1039/D4NJ05260A
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.cc2gsz7h
title: CCDC 2288117: Experimental Crystal Structure Determination

description: Related Article: Mohammad Reza Yousefshahi, Abdollah Neshat, Elham Tahmasebi, Vaclav Eigner, Michal Dusek, Farzaneh Osanlou|2025|New J.Chem.|49|3328|doi:10.1039/D4NJ05260A
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.cc2j6yxm
title: CCDC 2330391: Experimental Crystal Structure Determination

description: Related Article: Zhuanling Bai, Morgan Redington, Soumi Haldar, Nicholas B. Beck, Joseph M. Sperling, Benjamin Scheibe, Jacob P. Brannon, Eva Zurek, Laura Gagliardi, Thomas E. Albrecht|2025|J.Am.Chem.Soc.|147|6137|doi:10.1021/jacs.4c17589
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.cc2j6yyn
title: CCDC 2330392: Experimental Crystal Structure Determination

description: Related Article: Zhuanling Bai, Morgan Redington, Soumi Haldar, Nicholas B. Beck, Joseph M. Sperling, Benjamin Scheibe, Jacob P. Brannon, Eva Zurek, Laura Gagliardi, Thomas E. Albrecht|2025|J.Am.Chem.Soc.|147|6137|doi:10.1021/jacs.4c17589
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.cc2j6yzp
title: CCDC 2330393: Experimental Crystal Structure Determination

description: Related Article: Zhuanling Bai, Morgan Redington, Soumi Haldar, Nicholas B. Beck, Joseph M. Sperling, Benjamin Scheibe, Jacob P. Brannon, Eva Zurek, Laura Gagliardi, Thomas E. Albrecht|2025|J.Am.Chem.Soc.|147|6137|doi:10.1021/jacs.4c17589
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.cc2j6z0r
title: CCDC 2330394: Experimental Crystal Structure Determination

description: Related Article: Zhuanling Bai, Morgan Redington, Soumi Haldar, Nicholas B. Beck, Joseph M. Sperling, Benjamin Scheibe, Jacob P. Brannon, Eva Zurek, Laura Gagliardi, Thomas E. Albrecht|2025|J.Am.Chem.Soc.|147|6137|doi:10.1021/jacs.4c17589
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.cc2jmlmd
title: CCDC 2342534: Experimental Crystal Structure Determination

description: Related Article: Ramya S. Pathuri, Nicholas A. Zosel, Aaron H. Shoemaker, Gerrit N. Christenson, Alexis Magaña, Christopher M. Nowak, Laura R. Perlmutter, Bryan M. Hunter|2025|Inorg.Chem.|64|2815|doi:10.1021/acs.inorgchem.4c04827
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.cc2kv71q
title: CCDC 2378693: Experimental Crystal Structure Determination

description: Related Article: Suvam Saha, Stutee Mohapatra, Manish Kumar, Dibya Yadav, Sundargopal Ghosh|2025|Inorg.Chem.|64|2618|doi:10.1021/acs.inorgchem.4c03546
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.cc2kyn9h
title: CCDC 2381987: Experimental Crystal Structure Determination

description: Related Article: Rongrong Huang, Qinglong Qiao, Deborah Seah, Tianruo Shen, Xia Wu, Fabio de Moliner, Chao Wang, Nannan Ding, Weijie Chi, Huaming Sun, Marc Vendrell, Zhaochao Xu, Yu Fang, Xiaogang Liu|2025|J.Am.Chem.Soc.|147|5258|doi:10.1021/jacs.4c16087
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.cc2kynbj
title: CCDC 2381988: Experimental Crystal Structure Determination

description: Related Article: Rongrong Huang, Qinglong Qiao, Deborah Seah, Tianruo Shen, Xia Wu, Fabio de Moliner, Chao Wang, Nannan Ding, Weijie Chi, Huaming Sun, Marc Vendrell, Zhaochao Xu, Yu Fang, Xiaogang Liu|2025|J.Am.Chem.Soc.|147|5258|doi:10.1021/jacs.4c16087
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.cc2kynck
title: CCDC 2381989: Experimental Crystal Structure Determination

description: Related Article: Rongrong Huang, Qinglong Qiao, Deborah Seah, Tianruo Shen, Xia Wu, Fabio de Moliner, Chao Wang, Nannan Ding, Weijie Chi, Huaming Sun, Marc Vendrell, Zhaochao Xu, Yu Fang, Xiaogang Liu|2025|J.Am.Chem.Soc.|147|5258|doi:10.1021/jacs.4c16087
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.cc2kyndl
title: CCDC 2381990: Experimental Crystal Structure Determination

description: Related Article: Rongrong Huang, Qinglong Qiao, Deborah Seah, Tianruo Shen, Xia Wu, Fabio de Moliner, Chao Wang, Nannan Ding, Weijie Chi, Huaming Sun, Marc Vendrell, Zhaochao Xu, Yu Fang, Xiaogang Liu|2025|J.Am.Chem.Soc.|147|5258|doi:10.1021/jacs.4c16087
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.cc2kynfm
title: CCDC 2381991: Experimental Crystal Structure Determination

description: Related Article: Rongrong Huang, Qinglong Qiao, Deborah Seah, Tianruo Shen, Xia Wu, Fabio de Moliner, Chao Wang, Nannan Ding, Weijie Chi, Huaming Sun, Marc Vendrell, Zhaochao Xu, Yu Fang, Xiaogang Liu|2025|J.Am.Chem.Soc.|147|5258|doi:10.1021/jacs.4c16087
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.cc2kyngn
title: CCDC 2381992: Experimental Crystal Structure Determination

description: Related Article: Rongrong Huang, Qinglong Qiao, Deborah Seah, Tianruo Shen, Xia Wu, Fabio de Moliner, Chao Wang, Nannan Ding, Weijie Chi, Huaming Sun, Marc Vendrell, Zhaochao Xu, Yu Fang, Xiaogang Liu|2025|J.Am.Chem.Soc.|147|5258|doi:10.1021/jacs.4c16087
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.cc2kynhp
title: CCDC 2381993: Experimental Crystal Structure Determination

description: Related Article: Rongrong Huang, Qinglong Qiao, Deborah Seah, Tianruo Shen, Xia Wu, Fabio de Moliner, Chao Wang, Nannan Ding, Weijie Chi, Huaming Sun, Marc Vendrell, Zhaochao Xu, Yu Fang, Xiaogang Liu|2025|J.Am.Chem.Soc.|147|5258|doi:10.1021/jacs.4c16087
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.cc2kynjq
title: CCDC 2381994: Experimental Crystal Structure Determination

description: Related Article: Rongrong Huang, Qinglong Qiao, Deborah Seah, Tianruo Shen, Xia Wu, Fabio de Moliner, Chao Wang, Nannan Ding, Weijie Chi, Huaming Sun, Marc Vendrell, Zhaochao Xu, Yu Fang, Xiaogang Liu|2025|J.Am.Chem.Soc.|147|5258|doi:10.1021/jacs.4c16087
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.cc2kzfnn
title: CCDC 2382742: Experimental Crystal Structure Determination

description: Related Article: Imtiyaz Ahmad Mantoo, Chandra Prakash Prasad, Imtiyaz Yousuf|2025|New J.Chem.|49|3351|doi:10.1039/D4NJ04052J
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.cc2l7602
title: CCDC 2390193: Experimental Crystal Structure Determination

description: Related Article: Jianpeng Zhang, Xiaotong Luo, Jingfu Zhang, Chao Li|2025|J.Am.Chem.Soc.|147|5933|doi:10.1021/jacs.4c15205
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.cc2l7624
title: CCDC 2390195: Experimental Crystal Structure Determination

description: Related Article: Jianpeng Zhang, Xiaotong Luo, Jingfu Zhang, Chao Li|2025|J.Am.Chem.Soc.|147|5933|doi:10.1021/jacs.4c15205
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.cc2l7635
title: CCDC 2390196: Experimental Crystal Structure Determination

description: Related Article: Jianpeng Zhang, Xiaotong Luo, Jingfu Zhang, Chao Li|2025|J.Am.Chem.Soc.|147|5933|doi:10.1021/jacs.4c15205
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.cc2l7646
title: CCDC 2390197: Experimental Crystal Structure Determination

description: Related Article: Jianpeng Zhang, Xiaotong Luo, Jingfu Zhang, Chao Li|2025|J.Am.Chem.Soc.|147|5933|doi:10.1021/jacs.4c15205
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.cc2jjyhj
title: CCDC 2339988: Experimental Crystal Structure Determination

description: Related Article: Shu-Ran Zhang, Wei-Tao Zhang, Xiao Li, Guang-Juan Xu, Wei Xie, Yan-Hong Xu, Na Xu, Zhong-Min Su|2025|Inorg.Chem.|64|2990|doi:10.1021/acs.inorgchem.4c05262
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.cc2jjyjk
title: CCDC 2339989: Experimental Crystal Structure Determination

description: Related Article: Shu-Ran Zhang, Wei-Tao Zhang, Xiao Li, Guang-Juan Xu, Wei Xie, Yan-Hong Xu, Na Xu, Zhong-Min Su|2025|Inorg.Chem.|64|2990|doi:10.1021/acs.inorgchem.4c05262
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.14281755
title: Data for evaluation of unsupervised learning algorithms for the classification of behavior

description: Experiments were carried out in adult C57BL/6J (Charles River) male and female mice. Mice were maintained under standard housing conditions with a 12-hour light cycle and with ad libitum access to food and water. All animal experiments had received approval from the local ethical board, Stockholms Norra Djurförsöksetiska Nämnd, and were performed in accordance with the European Communities Council Directive 2010/63. The open field test was conducted in a 40cm x 40cm arena (Ugo Basil®), with recordings made from a top-down view using a Basler acA1920-155um camera. Each mouse was recorded for 10 minutes, and a total of 54 mice were used for analysis.  For body part tracking we used DeepLabCut (version 2.3.3) [Mathis et al, 2018, Nath et al, 2019]. Specifically, we labeled 5 frames taken from 42 videos/animals (210 frames in total, then 95% (200 frames) was used for training) with 11 body part markers (keypoints): nose, head-center, neck, ear left, ear right, body-center, body-center left, body-center right, hip left, hip right and tailbase. We used a ResNet-50 neural network with default parameters for 200,000 number of training iterations. For the final model the test error was: 3.16 pixels, train: 2.83 pixels (image size was 650 by 600). This network was then used to analyze videos from similar experimental settings. 

For VAME analysis we used default settings for  z_dim parameter and set time window to 15 frames corresponding to 500 ms of behavior. For B-SOiD analysis we used default values for minimum cluster size that ranged between 0.5% and 1%, that provided the highest score in random forest accuracy > 0.95. For Keypoint MoSeq we used kappa = 1e6, which also yielded median motif duration of 520 ms. For BFA we applied a default pipeline. To evaluate the performance of the unsupervised classification, we have performed manual labeling of 3000 frames from 3 mice (1000 frames each). Videos were annotated with the following behavioral classification labels: turn right, turn left, walk, stand and sniff, unsupported rear, walk and sniff, supported rear, groom, look up and down, pause. Three experts agreed on the manually-labeled behavioral classification in each frame.
DOI: 10.5281/zenodo.14281756
title: Data for evaluation of unsupervised learning algorithms for the classification of behavior

description: Experiments were carried out in adult C57BL/6J (Charles River) male and female mice. Mice were maintained under standard housing conditions with a 12-hour light cycle and with ad libitum access to food and water. All animal experiments had received approval from the local ethical board, Stockholms Norra Djurförsöksetiska Nämnd, and were performed in accordance with the European Communities Council Directive 2010/63. The open field test was conducted in a 40cm x 40cm arena (Ugo Basil®), with recordings made from a top-down view using a Basler acA1920-155um camera. Each mouse was recorded for 10 minutes, and a total of 56 mice were used for analysis.  For body part tracking we used DeepLabCut (version 2.3.3) [Mathis et al, 2018, Nath et al, 2019]. Specifically, we labeled 24 frames taken from 18 videos/animals (432 frames in total, then 95% (410 frames) was used for training) with 11 body part markers (keypoints): nose, head-center, neck, ear left, ear right, body-center, body-center left, body-center right, hip left, hip right and tailbase. We used a ResNet-50 neural network with default parameters for 200,000 number of training iterations. For the final model the test error was: 2.87 pixels, train: 2.46 pixels (image size was 650 by 600). This network was then used to analyze videos from similar experimental settings. Values of points with low likelihood (<0.95) and points tracked outside an existence polygon (arena scaled by a factor 1.3) were removed and interpolated using the R package “imputeTS” (v.3.2). 

For VAME analysis we used default settings for  z_dim parameter and set time window to 15 frames corresponding to 500 ms of behavior. For B-SOiD analysis we used default values for minimum cluster size that ranged between 0.5% and 1%, that provided the highest score in random forest accuracy > 0.95. For Keypoint MoSeq we used kappa = 1e6, which also yielded median motif duration of 520 ms. For BFA we applied a default pipeline. To evaluate the performance of the unsupervised classification, we have performed manual labeling of 3000 frames from 3 mice (1000 frames each). Videos were annotated with the following behavioral classification labels: turn right, turn left, walk, stand and sniff, unsupported rear, walk and sniff, supported rear, groom, look up and down, pause. Three experts agreed on the manually-labeled behavioral classification in each frame.
DOI: 10.5281/zenodo.14382973
title: Data for evaluation of unsupervised learning algorithms for the classification of behavior

description: Experiments were carried out in adult C57BL/6J (Charles River) male and female mice. Mice were maintained under standard housing conditions with a 12-hour light cycle and with ad libitum access to food and water. All animal experiments had received approval from the local ethical board, Stockholms Norra Djurförsöksetiska Nämnd, and were performed in accordance with the European Communities Council Directive 2010/63. The open field test was conducted in a 40cm x 40cm arena (Ugo Basil®), with recordings made from a top-down view using a Basler acA1920-155um camera. Each mouse was recorded for 10 minutes, and a total of 54 mice were used for analysis.  For body part tracking we used DeepLabCut (version 2.3.3) [Mathis et al, 2018, Nath et al, 2019]. Specifically, we labeled 5 frames taken from 42 videos/animals (210 frames in total, then 95% (200 frames) was used for training) with 11 body part markers (keypoints): nose, head-center, neck, ear left, ear right, body-center, body-center left, body-center right, hip left, hip right and tailbase. We used a ResNet-50 neural network with default parameters for 200,000 number of training iterations. For the final model the test error was: 3.16 pixels, train: 2.83 pixels (image size was 650 by 600). This network was then used to analyze videos from similar experimental settings. 

For VAME analysis we used default settings for  z_dim parameter and set time window to 15 frames corresponding to 500 ms of behavior. For B-SOiD analysis we used default values for minimum cluster size that ranged between 0.5% and 1%, that provided the highest score in random forest accuracy > 0.95. For Keypoint MoSeq we used kappa = 1e6, which also yielded median motif duration of 520 ms. For BFA we applied a default pipeline. To evaluate the performance of the unsupervised classification, we have performed manual labeling of 3000 frames from 3 mice (1000 frames each). Videos were annotated with the following behavioral classification labels: turn right, turn left, walk, stand and sniff, unsupported rear, walk and sniff, supported rear, groom, look up and down, pause. Three experts agreed on the manually-labeled behavioral classification in each frame.