cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc1n99py
title: CCDC 1528290: Experimental Crystal Structure Determination

description: Related Article: Zhuo-Yan Wu, Teng Wang, Yin-Shan Meng, Yu Rao, Bing-Wu Wang, Jie Zheng, Song Gao, Jun-Long Zhang|2017|Chemical Science|8|5953|doi:10.1039/C7SC02073B
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.cc1n97mt
title: CCDC 1528226: Experimental Crystal Structure Determination

description: Related Article: Xiaoe Bu, Dezhao Zhu, Tingting Liu, Yun Li, Songliang Cai, Hui Wang, Zhuo Zeng|2017|Dyes Pigm.|145|324|doi:10.1016/j.dyepig.2017.04.047
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.cc1n97nv
title: CCDC 1528227: Experimental Crystal Structure Determination

description: Related Article: Saori Inoue, Kotaro Nagatani, Yunosuke Hoshino, Haruka Tezuka, and Masahisa Nakada|2017|Heterocycles|94|541|doi:10.3987/COM-17-13656
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.cc1n97pw
title: CCDC 1528228: Experimental Crystal Structure Determination

description: Related Article: Saori Inoue, Kotaro Nagatani, Yunosuke Hoshino, Haruka Tezuka, and Masahisa Nakada|2017|Heterocycles|94|541|doi:10.3987/COM-17-13656
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.cc1n97qx
title: CCDC 1528229: Experimental Crystal Structure Determination

description: Related Article: Zhen Zhang, Cheng Li, Shao-Hua Wang, Fu-Min Zhang, Xue Han, Yong-Qiang Tu, Xiao-Ming Zhang|2017|Org.Biomol.Chem.|15|3239|doi:10.1039/C7OB00620A
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.cc1n8zvr
title: CCDC 1527985: Experimental Crystal Structure Determination

description: Related Article: Dong-Hui Chen, Ling Lin, Tian-Lu Sheng, Yue-Hong Wen, Sheng-Min Hu, Rui-Biao Fu, Chao Zhuo, Hao-Ran Li, Xin-Tao Wu|2017|CrystEngComm|19|2632|doi:10.1039/C7CE00361G
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.cc1n99r0
title: CCDC 1528292: Experimental Crystal Structure Determination

description: Related Article: Xingjie Zhang, Aiyou Xia, Haoyi Chen, Yuanhong Liu|2017|Org.Lett.|19|2118|doi:10.1021/acs.orglett.7b00732
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.cc1j3bjh
title: CCDC 1403386: Experimental Crystal Structure Determination

description: Related Article: Yi-Ru Chen, Ganapuram Madhusudhan Reddy, Shao-Hao Hong, Ying-Zheng Wang, Jhen-Kuei Yu and Wenwei Lin|2017|Angew.Chem.,Int.Ed.|56|5106|doi:10.1002/anie.201700945
description: Related Article: Yi-Ru Chen, Ganapuram Madhusudhan Reddy, Shao-Hao Hong, Ying-Zheng Wang, Jhen-Kuei Yu, Wenwei Lin|2017|CSD Communication|||
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.cc1n8zyv
title: CCDC 1527988: Experimental Crystal Structure Determination

description: Related Article: Dong-Hui Chen, Ling Lin, Tian-Lu Sheng, Yue-Hong Wen, Sheng-Min Hu, Rui-Biao Fu, Chao Zhuo, Hao-Ran Li, Xin-Tao Wu|2017|CrystEngComm|19|2632|doi:10.1039/C7CE00361G
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.cc1n97ry
title: CCDC 1528230: Experimental Crystal Structure Determination

description: Related Article: Tao Liu, Jun Tian, Wen-Chao Gao, Hong-Hong Chang, Qiang Liu, Xing Li, Wen-Long Wei|2017|Org.Biomol.Chem.|15|5983|doi:10.1039/C7OB01225J
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.cc1mxs8l
title: CCDC 1517210: Experimental Crystal Structure Determination

description: Related Article: Fan-Dong Kong, Qing-Yun Ma, Sheng-Zhuo Huang, Pei Wang, Jun-Feng Wang, Li-Man Zhou, Jing-Zhe Yuan, Hao-Fu Dai, You-Xing Zhao|2017|J.Nat.Prod.|80|1039|doi:10.1021/acs.jnatprod.6b01061
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.cc1n97sz
title: CCDC 1528231: Experimental Crystal Structure Determination

description: Related Article: Tao Liu, Jun Tian, Wen-Chao Gao, Hong-Hong Chang, Qiang Liu, Xing Li, Wen-Long Wei|2017|Org.Biomol.Chem.|15|5983|doi:10.1039/C7OB01225J
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.cc1lmg8y
title: CCDC 1478460: Experimental Crystal Structure Determination

description: Related Article: Barun Jana, Pradyut Ghosh|2017|New J.Chem.|41|2131|doi:10.1039/C6NJ03609K
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.cc1n97t0
title: CCDC 1528232: Experimental Crystal Structure Determination

description: Related Article: T. Kavitha, S. Mayakrishnan, T.P. Perumal, C. Suvasini, S. Lakshmi|2017|IUCrData|2|x170089|doi:10.1107/S241431461700089X
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.cc1n97v1
title: CCDC 1528233: Experimental Crystal Structure Determination

description: Related Article: Manuel Freis, Thomas M. Klapötke, Jörg Stierstorfer, Norbert Szimhardt|2017|Inorg.Chem.|56|7936|doi:10.1021/acs.inorgchem.7b00432
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.cc1n97w2
title: CCDC 1528234: Experimental Crystal Structure Determination

description: Related Article: Manuel Freis, Thomas M. Klapötke, Jörg Stierstorfer, Norbert Szimhardt|2017|Inorg.Chem.|56|7936|doi:10.1021/acs.inorgchem.7b00432
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.cc1n97x3
title: CCDC 1528235: Experimental Crystal Structure Determination

description: Related Article: Manuel Freis, Thomas M. Klapötke, Jörg Stierstorfer, Norbert Szimhardt|2017|Inorg.Chem.|56|7936|doi:10.1021/acs.inorgchem.7b00432
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.cc1n97y4
title: CCDC 1528236: Experimental Crystal Structure Determination

description: Related Article: Manuel Freis, Thomas M. Klapötke, Jörg Stierstorfer, Norbert Szimhardt|2017|Inorg.Chem.|56|7936|doi:10.1021/acs.inorgchem.7b00432
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.cc1n97z5
title: CCDC 1528237: Experimental Crystal Structure Determination

description: Related Article: Manuel Freis, Thomas M. Klapötke, Jörg Stierstorfer, Norbert Szimhardt|2017|Inorg.Chem.|56|7936|doi:10.1021/acs.inorgchem.7b00432
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.cc1n9807
title: CCDC 1528238: Experimental Crystal Structure Determination

description: Related Article: Manuel Freis, Thomas M. Klapötke, Jörg Stierstorfer, Norbert Szimhardt|2017|Inorg.Chem.|56|7936|doi:10.1021/acs.inorgchem.7b00432
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.cc1n9818
title: CCDC 1528239: Experimental Crystal Structure Determination

description: Related Article: Manuel Freis, Thomas M. Klapötke, Jörg Stierstorfer, Norbert Szimhardt|2017|Inorg.Chem.|56|7936|doi:10.1021/acs.inorgchem.7b00432
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.cc1n9829
title: CCDC 1528240: Experimental Crystal Structure Determination

description: Related Article: Manuel Freis, Thomas M. Klapötke, Jörg Stierstorfer, Norbert Szimhardt|2017|Inorg.Chem.|56|7936|doi:10.1021/acs.inorgchem.7b00432
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.cc1n983b
title: CCDC 1528241: Experimental Crystal Structure Determination

description: Related Article: Manuel Freis, Thomas M. Klapötke, Jörg Stierstorfer, Norbert Szimhardt|2017|Inorg.Chem.|56|7936|doi:10.1021/acs.inorgchem.7b00432
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.cc1n985d
title: CCDC 1528243: Experimental Crystal Structure Determination

description: Related Article: Manuel Freis, Thomas M. Klapötke, Jörg Stierstorfer, Norbert Szimhardt|2017|Inorg.Chem.|56|7936|doi:10.1021/acs.inorgchem.7b00432
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.cc1n986f
title: CCDC 1528244: Experimental Crystal Structure Determination

description: Related Article: Manuel Freis, Thomas M. Klapötke, Jörg Stierstorfer, Norbert Szimhardt|2017|Inorg.Chem.|56|7936|doi:10.1021/acs.inorgchem.7b00432
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.cc1n987g
title: CCDC 1528245: Experimental Crystal Structure Determination

description: Related Article: Manuel Freis, Thomas M. Klapötke, Jörg Stierstorfer, Norbert Szimhardt|2017|Inorg.Chem.|56|7936|doi:10.1021/acs.inorgchem.7b00432
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.cc1n988h
title: CCDC 1528246: Experimental Crystal Structure Determination

description: Related Article: Manuel Freis, Thomas M. Klapötke, Jörg Stierstorfer, Norbert Szimhardt|2017|Inorg.Chem.|56|7936|doi:10.1021/acs.inorgchem.7b00432
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.17426175
title: Untargeted Metabolomics and targeted metabolite analysis of CarT cells

description: 19BBz CAR T cells with TRBC1/2 stop mutation (T) or additional E81K modification (E) were twice stimulated with Nalm6 cells (E:T 2:1). 24h after last stimulation, absence of Nalm6 cells was controlled by flow analysis and 1e7 - 1.2e7 CAR-T cells were thoroughly washed followed by quenching with 400 µL ice-cold LC-MS grade methanol (≥99.9%) and stored at -80 °C. Metabolite extraction was performed on ice using a two-phase extraction with methanol, methyl tert-butyl ether (MTBE) and H₂O as described elsewhere in detail (https://doi.org:10.1186/s40170-025-00391-5). Briefly, samples were vortexed and ultrasonicated (Covaris) using two adaptive focused acoustics (AFA) cycles. After extraction, 300 µL LC-MS grade water was added, followed by centrifugation to induce phase separation of the aqueous and organic phase and the upper organic and lower polar phases were separated. Polar phase was evaporated in vacuum concentrator and reconstituted in 50 µL acetonitrile:water (1:1). LC-MS analysis was performed using a chromatography system (Elute Plus, Bruker Daltonics) coupled to a trapped ion mobility spectrometry time of flight (timsTOF) mass spectrometer equipped Pro 2 with a vacuum insulated pressure heated electrospray ionization (VIP-HESI) source (UPLC timsTOF Pro2 system, Bruker Daltonics). Hydrophilic interaction liquid chromatography (HILIC) was performed using a BEH Amide column (150 × 2.1 mm, 1.7 µm; Waters). To manually assess signal linearity, a pooled quality control (QC) sample was injected at 0.25 µl, 1.25 µl, 2.5 µl and 5 µL. A recalibration method was applied for both mass accuracies, using Natriumformate, and ion mobility, with Agilent’s ESIS Tuning Solution, as a calibrant was injected with each run. The MS analysis for non-targeted MS metabolomics was performed using Parallel Accumulation Serial Fragmentation (PASEF) mode with data-dependent MS/MS acquisition and Trapped Ion Mobility Spectrometry (TIMS) stepping, following the 4D metabolomics standard method in TimsControl software (Bruker Daltonics). HILIC was run in both ionization modes; RP in negative mode only.
description: Title of Manuscript: CAR-adapted PIK3CD base editing enhances T cell anti-tumor potency (Bucher et al. Nature Cancer)
description: We measured blanks and pooled Quality Controls (QCs) as well as a dilution series by injecting 5%, 25% and 50% of the volume of the pooled QC.

The nomenclature of the samples was performed as follows.

Example of Sample Name: D1_E_r3_RP_neg_2_1_9353.d

D1-3 = Patient 1-3

E or T = 9BBz CAR T cells with TRBC1/2 stop mutation (T) or additional E81K modification (E)

r1-5 = Replicate 1-5

RP or HILIC = column/method

neg or pos = negative or positive mode

2_1 = position of measured sample on plate

9353 = measurement count
DOI: 10.5281/zenodo.17426176
title: Untargeted Metabolomics and targeted metabolite analysis of CarT cells

description: 19BBz CAR T cells with TRBC1/2 stop mutation (T) or additional E81K modification (E) were twice stimulated with Nalm6 cells (E:T 2:1). 24h after last stimulation, absence of Nalm6 cells was controlled by flow analysis and 1e7 - 1.2e7 CAR-T cells were thoroughly washed followed by quenching with 400 µL ice-cold LC-MS grade methanol (≥99.9%) and stored at -80 °C. Metabolite extraction was performed on ice using a two-phase extraction with methanol, methyl tert-butyl ether (MTBE) and H₂O as described elsewhere in detail (https://doi.org:10.1186/s40170-025-00391-5). Briefly, samples were vortexed and ultrasonicated (Covaris) using two adaptive focused acoustics (AFA) cycles. After extraction, 300 µL LC-MS grade water was added, followed by centrifugation to induce phase separation of the aqueous and organic phase and the upper organic and lower polar phases were separated. Polar phase was evaporated in vacuum concentrator and reconstituted in 50 µL acetonitrile:water (1:1). LC-MS analysis was performed using a chromatography system (Elute Plus, Bruker Daltonics) coupled to a trapped ion mobility spectrometry time of flight (timsTOF) mass spectrometer equipped Pro 2 with a vacuum insulated pressure heated electrospray ionization (VIP-HESI) source (UPLC timsTOF Pro2 system, Bruker Daltonics). Hydrophilic interaction liquid chromatography (HILIC) was performed using a BEH Amide column (150 × 2.1 mm, 1.7 µm; Waters). To manually assess signal linearity, a pooled quality control (QC) sample was injected at 0.25 µl, 1.25 µl, 2.5 µl and 5 µL. A recalibration method was applied for both mass accuracies, using Natriumformate, and ion mobility, with Agilent’s ESIS Tuning Solution, as a calibrant was injected with each run. The MS analysis for non-targeted MS metabolomics was performed using Parallel Accumulation Serial Fragmentation (PASEF) mode with data-dependent MS/MS acquisition and Trapped Ion Mobility Spectrometry (TIMS) stepping, following the 4D metabolomics standard method in TimsControl software (Bruker Daltonics). HILIC was run in both ionization modes; RP in negative mode only.
description: Title of Manuscript: CAR-adapted PIK3CD base editing enhances T cell anti-tumor potency (Bucher et al. Nature Cancer)
description: We measured blanks and pooled Quality Controls (QCs) as well as a dilution series by injecting 5%, 25% and 50% of the volume of the pooled QC.

The nomenclature of the samples was performed as follows.

Example of Sample Name: D1_E_r3_RP_neg_2_1_9353.d

D1-3 = Patient 1-3

E or T = 9BBz CAR T cells with TRBC1/2 stop mutation (T) or additional E81K modification (E)

r1-5 = Replicate 1-5

RP or HILIC = column/method

neg or pos = negative or positive mode

2_1 = position of measured sample on plate

9353 = measurement count
DOI: 10.5517/ccdc.csd.cc1n98dm
title: CCDC 1528250: Experimental Crystal Structure Determination

description: Related Article: Yury V. Torubaev, Ivan V. Skabitsky, Georgy A. Saratov, Petr Yu. Barzilovich|2021|Mendeleev Commun.|31|58|doi:10.1016/j.mencom.2021.01.017
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.