cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc1jrd2r
title: CCDC 1422654: Experimental Crystal Structure Determination

description: Related Article: Yan Li, Xue Zhou, Guangfan Zheng and Qian Zhang|2015|Beilstein J.Org.Chem.|11|2721|doi:10.3762/bjoc.11.293
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/cc1jrcsf
title: CCDC 1422645: Experimental Crystal Structure Determination

description: Related Article: Linlin Fan, Erlin Yue, Shizhen Du, Cun-Yue Guo, Xiang Hao, Wen-Hua Sun|2015|RSC Advances|5|93274|doi:10.1039/C5RA18257C
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/cc1jrctg
title: CCDC 1422646: Experimental Crystal Structure Determination

description: Related Article: Linlin Fan, Erlin Yue, Shizhen Du, Cun-Yue Guo, Xiang Hao, Wen-Hua Sun|2015|RSC Advances|5|93274|doi:10.1039/C5RA18257C
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/cc1jr77r
title: CCDC 1422504: Experimental Crystal Structure Determination

description: Related Article: Sherida Johnson, Fujie Tanaka|2016|Org.Biomol.Chem.|14|259|doi:10.1039/C5OB02094H
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/cc1jr78s
title: CCDC 1422505: Experimental Crystal Structure Determination

description: Related Article: Sherida Johnson, Fujie Tanaka|2016|Org.Biomol.Chem.|14|259|doi:10.1039/C5OB02094H
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/cc1jrd4t
title: CCDC 1422656: Experimental Crystal Structure Determination

description: Related Article: Yuichiro Tokoro, Nobuhiko Ohtsuka, Ayumi Toh and Shin-ichi Fukuzawa|2015|Eur.J.Org.Chem.|2015|7666|doi:10.1002/ejoc.201501270
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/cc1jrd5v
title: CCDC 1422657: Experimental Crystal Structure Determination

description: Related Article: Yuichiro Tokoro, Nobuhiko Ohtsuka, Ayumi Toh and Shin-ichi Fukuzawa|2015|Eur.J.Org.Chem.|2015|7666|doi:10.1002/ejoc.201501270
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/cc1jrd6w
title: CCDC 1422658: Experimental Crystal Structure Determination

description: Related Article: Yuichiro Tokoro, Nobuhiko Ohtsuka, Ayumi Toh and Shin-ichi Fukuzawa|2015|Eur.J.Org.Chem.|2015|7666|doi:10.1002/ejoc.201501270
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/cc1jrd8y
title: CCDC 1422660: Experimental Crystal Structure Determination

description: Related Article: Wan-Jung Chuang, Yen-Tzu Huang, Yu-Hsieh Chen, Yu-Shan Lin, Wei-Yi Lu, Yi-Chun Lai, Michael Y. Chiang, Sodio C. N. Hsu, Hsuan-Ying Chen|2016|RSC Advances|6|33014|doi:10.1039/C6RA00373G
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.17366710
title: Noise-Aware Optimization in Nominally Identical Measuring Systems for High-Throughput Parallel Workflows

description: Abstract:

Device-to-device variability in experimental noise critically impacts reproducibility, especially in automated, high-throughput systems like additive manufacturing farms. While manageable in small labs, such variability can escalate into serious risks at larger scales, such as architectural 3D printing, where noise may cause structural or economic failures. This contribution presents a noise-aware decision-making algorithm that quantifies and models device-specific noise profiles to manage variability adaptively. It uses distributional analysis and pairwise divergence metrics with clustering to choose between single-device and robust multi-device Bayesian optimization strategies. Unlike conventional methods that assume homogeneous devices or generic robustness, this framework explicitly leverages inter-device differences to enhance performance, reproducibility, and efficiency. An experimental case study involving three nominally identical 3D printers (same brand, model, and close serial numbers) demonstrates reduced redundancy, lower resource usage, and improved reliability. Overall, this framework establishes a paradigm for precision- and resource-aware optimization in scalable, automated experimental platforms.

This data contains 4 datasets:



3printers_Oct2024_data_noise_reformattedtasks_all.xlsx contains all the data related to the robust multi-device optimization

P1_3printers_Feb2025_data_noise_reformattedtasks_all.xlsx contains all the data related to Printer 1 from single-device optimization

P2_3printers_Feb2025_data_noise_reformattedtasks_all.xlsx contains all the data related to Printer 2 from single-device optimization

P3_3printers_Feb2025_data_noise_reformattedtasks_all.xlsx contains all the data related to Printer 3 from single-device optimization


 

 

Funding: 

This work was supported by the MAD2D-CM project on Two-Dimensional Disruptive Materials funded by the Community of Madrid, the Recovery, Transformation and Resilience Plan, Spain, and NextGenerationEU from the European Union.
DOI: 10.5517/cc1j9tqc
title: CCDC 1409623: Experimental Crystal Structure Determination

description: Related Article: Hui Chen, Atsushi Kaga, Shunsuke Chiba|2016|Org.Biomol.Chem.|14|5481|doi:10.1039/C5OB01854D
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.cc1jr79t
title: CCDC 1422506: Experimental Crystal Structure Determination

description: Related Article: Guang-Xiang Liu|2016|J.Chem.Cryst.|46|213|doi:10.1007/s10870-016-0648-9
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.17366709
title: Noise-Aware Optimization in Nominally Identical Measuring Systems for High-Throughput Parallel Workflows

description: Abstract:

Device-to-device variability in experimental noise critically impacts reproducibility, especially in automated, high-throughput systems like additive manufacturing farms. While manageable in small labs, such variability can escalate into serious risks at larger scales, such as architectural 3D printing, where noise may cause structural or economic failures. This contribution presents a noise-aware decision-making algorithm that quantifies and models device-specific noise profiles to manage variability adaptively. It uses distributional analysis and pairwise divergence metrics with clustering to choose between single-device and robust multi-device Bayesian optimization strategies. Unlike conventional methods that assume homogeneous devices or generic robustness, this framework explicitly leverages inter-device differences to enhance performance, reproducibility, and efficiency. An experimental case study involving three nominally identical 3D printers (same brand, model, and close serial numbers) demonstrates reduced redundancy, lower resource usage, and improved reliability. Overall, this framework establishes a paradigm for precision- and resource-aware optimization in scalable, automated experimental platforms.

This data contains 4 datasets:



3printers_Oct2024_data_noise_reformattedtasks_all.xlsx contains all the data related to the robust multi-device optimization

P1_3printers_Feb2025_data_noise_reformattedtasks_all.xlsx contains all the data related to Printer 1 from single-device optimization

P2_3printers_Feb2025_data_noise_reformattedtasks_all.xlsx contains all the data related to Printer 2 from single-device optimization

P3_3printers_Feb2025_data_noise_reformattedtasks_all.xlsx contains all the data related to Printer 3 from single-device optimization


 

 

Funding: 

This work was supported by the MAD2D-CM project on Two-Dimensional Disruptive Materials funded by the Community of Madrid, the Recovery, Transformation and Resilience Plan, Spain, and NextGenerationEU from the European Union.
DOI: 10.5517/ccdc.csd.cc1jr7bv
title: CCDC 1422507: Experimental Crystal Structure Determination

description: Related Article: Guang-Xiang Liu|2016|J.Chem.Cryst.|46|213|doi:10.1007/s10870-016-0648-9
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/cc14fx1j
title: CCDC 1056047: Experimental Crystal Structure Determination

description: Related Article: F. Pan, S. Gao, H. Z. Liu|2015|CrystEngComm|17|7490|doi:10.1039/C5CE01185J
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/cc14fx2k
title: CCDC 1056048: Experimental Crystal Structure Determination

description: Related Article: F. Pan, S. Gao, H. Z. Liu|2015|CrystEngComm|17|7490|doi:10.1039/C5CE01185J
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.cc1jr7k2
title: CCDC 1422514: Experimental Crystal Structure Determination

description: Related Article: Graham de Ruiter,  Niklas B. Thompson,  Davide Lionetti,  and Theodor Agapie|2015|J.Am.Chem.Soc.|137|14094|doi:10.1021/jacs.5b07397
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.cc1jr7l3
title: CCDC 1422515: Experimental Crystal Structure Determination

description: Related Article: Graham de Ruiter,  Niklas B. Thompson,  Davide Lionetti,  and Theodor Agapie|2015|J.Am.Chem.Soc.|137|14094|doi:10.1021/jacs.5b07397
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: 10.25525/kba-asfrdown.vd3dv.2019.2
title: Ladungsbezogene Daten zu Lastfahrten deutscher Lastkraftfahrzeuge im Jahr 2019 (regionaler Güterversand auf NUTS 1-Ebene nach 81 Gütergruppen)
DOI: 10.5517/cc14lxn9
title: CCDC 1060871: Experimental Crystal Structure Determination

description: Related Article: Niyaz A. Mir, Ritesh Dubey, Srinu Tothadi, Gautam R. Desiraju|2015|CrystEngComm|17|7866|doi:10.1039/C5CE01280E
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/cc14lxzm
title: CCDC 1060881: Experimental Crystal Structure Determination

description: Related Article: Niyaz A. Mir, Ritesh Dubey, Srinu Tothadi, Gautam R. Desiraju|2015|CrystEngComm|17|7866|doi:10.1039/C5CE01280E
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.cc1jr7s9
title: CCDC 1422521: Experimental Crystal Structure Determination

description: Related Article: Jiuen Cui, Wanle Sheng, Qinghua Wu, Changjiang Yu, Erhong Hao, Petia Bobadova-Parvanova, Marie Storer, Abdullah M. Asiri, Hadi M. Marwani, Lijuan Jiao|2017|Chem.Asian J.|12|2486|doi:10.1002/asia.201700876
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/cc1jrdm9
title: CCDC 1422671: Experimental Crystal Structure Determination

description: Related Article: Yanxuan Qiu, Yu Miao, Zizhou Wang, Zhixin Li, Zhijian OuYang, Liu Yang, Wenning Lin, Weijin Feng, Wen Dong|2016|RSC Advances|6|4969|doi:10.1039/C5RA21057G
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.cc1jr7tb
title: CCDC 1422522: Experimental Crystal Structure Determination

description: Related Article: Jiuen Cui, Wanle Sheng, Qinghua Wu, Changjiang Yu, Erhong Hao, Petia Bobadova-Parvanova, Marie Storer, Abdullah M. Asiri, Hadi M. Marwani, Lijuan Jiao|2017|Chem.Asian J.|12|2486|doi:10.1002/asia.201700876
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/cc1jrdnb
title: CCDC 1422672: Experimental Crystal Structure Determination

description: Related Article: Yanxuan Qiu, Yu Miao, Zizhou Wang, Zhixin Li, Zhijian OuYang, Liu Yang, Wenning Lin, Weijin Feng, Wen Dong|2016|RSC Advances|6|4969|doi:10.1039/C5RA21057G
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/cc1jrdpc
title: CCDC 1422673: Experimental Crystal Structure Determination

description: Related Article: Yanxuan Qiu, Yu Miao, Zizhou Wang, Zhixin Li, Zhijian OuYang, Liu Yang, Wenning Lin, Weijin Feng, Wen Dong|2016|RSC Advances|6|4969|doi:10.1039/C5RA21057G
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/cc1jrdqd
title: CCDC 1422674: Experimental Crystal Structure Determination

description: Related Article: Sengodagounder Muthusamy, Alagesan Balasubramani, Eringathodi Suresh|2016|Tetrahedron|72|1749|doi:10.1016/j.tet.2016.02.032
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/cc1jr7vc
title: CCDC 1422523: Experimental Crystal Structure Determination

description: Related Article: Priya Ranjan Sahoo, Satish Kumar|2016|RSC Advances|6|20145|doi:10.1039/C5RA24857D
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.cc1jrdrf
title: CCDC 1422675: Experimental Crystal Structure Determination

description: Related Article: Yi Zhao, Wen-Xiang Chai, Li Song, Yi-Cheng Zhang, Hong-Sheng Shi, Xiao-Dong Tao, Kang-Ying Shu|2016|Phosphorus,Sulfur,Silicon,Relat.Elem.|191|1123|doi:10.1080/10426507.2016.1146274
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/cc1jp5ds
title: CCDC 1420525: Experimental Crystal Structure Determination

description: Related Article: Xiaohui Han, Junling Meng, Jin Xu, Xiaojuan Liu, Dan Liu, Cheng Wang|2016|Inorg.Chem.Commun.|63|42|doi:10.1016/j.inoche.2015.11.009
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.cc1jrdth
title: CCDC 1422677: Experimental Crystal Structure Determination

description: Related Article: Qiong Wu, Wei Wu, Baoling Wang, Yongfeng Qiao, Hongping Ju, Yuqiang Liu, Hai Wang|2017|J.Coord.Chem.|70|381|doi:10.1080/00958972.2016.1262539
description: Related Article: Q. Wu, J. Li, X. L. Hu|2019|IOP Conference Series: Materials Science and Engineering|479|012027|doi:10.1088/1757-899x/479/1/012027
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/cctz4jf
title: CCDC 773745: Experimental Crystal Structure Determination

description: Related Article: Y. Yang, T. Li, Y. Chen|2015|Acta Crystallogr.,Sect.C:Cryst.Struct.Chem.|71|903|doi:10.1107/S2053229615016617
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/cc14q523
title: CCDC 1063984: Experimental Crystal Structure Determination

description: Related Article: Rui Shang ,  Laurean Ilies ,  and Eiichi Nakamura|2015|J.Am.Chem.Soc.|137|7660|doi:10.1021/jacs.5b04818
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/cc1jrf90
title: CCDC 1422692: Experimental Crystal Structure Determination

description: Related Article: Yong-Mei Cui, Xin-Lan Liu, Wen-Ming Zhang, Hai-Xia Lin, Tomohiko Ohwada, Katsutoshi Ido, Kohei Sawada|2016|Bioorg.Med.Chem.Lett.|26|283|doi:10.1016/j.bmcl.2015.12.038
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.