cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/cc1jqstv
title: CCDC 1422088: Experimental Crystal Structure Determination

description: Related Article: Anna G. Slater,  E. Stephen Davies,  Stephen P. Argent,  William Lewis,  Alexander J. Blake,  Jonathan McMaster,  and Neil R. Champness|2013|J.Org.Chem.|78|2853|doi:10.1021/jo400026r
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/cc1jqsvw
title: CCDC 1422089: Experimental Crystal Structure Determination

description: Related Article: Junichi Ogikubo,  Eileen Meehan,  James T. Engle,  Christopher J. Ziegler,  and Christian Brückner|2013|J.Org.Chem.|78|2840|doi:10.1021/jo400031r
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/cc1jqswx
title: CCDC 1422090: Experimental Crystal Structure Determination

description: Related Article: Junichi Ogikubo,  Eileen Meehan,  James T. Engle,  Christopher J. Ziegler,  and Christian Brückner|2013|J.Org.Chem.|78|2840|doi:10.1021/jo400031r
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/cc1jqsxy
title: CCDC 1422091: Experimental Crystal Structure Determination

description: Related Article: Junichi Ogikubo,  Eileen Meehan,  James T. Engle,  Christopher J. Ziegler,  and Christian Brückner|2013|J.Org.Chem.|78|2840|doi:10.1021/jo400031r
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/cc1jqsyz
title: CCDC 1422092: Experimental Crystal Structure Determination

description: Related Article: Junichi Ogikubo,  Eileen Meehan,  James T. Engle,  Christopher J. Ziegler,  and Christian Brückner|2013|J.Org.Chem.|78|2840|doi:10.1021/jo400031r
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/cc1jqsz0
title: CCDC 1422093: Experimental Crystal Structure Determination

description: Related Article: Junichi Ogikubo,  Eileen Meehan,  James T. Engle,  Christopher J. Ziegler,  and Christian Brückner|2013|J.Org.Chem.|78|2840|doi:10.1021/jo400031r
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/cc1jqt02
title: CCDC 1422094: Experimental Crystal Structure Determination

description: Related Article: Junichi Ogikubo,  Eileen Meehan,  James T. Engle,  Christopher J. Ziegler,  and Christian Brückner|2013|J.Org.Chem.|78|2840|doi:10.1021/jo400031r
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/cc1jqt13
title: CCDC 1422095: Experimental Crystal Structure Determination

description: Related Article: Manuel Schaffroth,  Benjamin D. Lindner,  Vladislav Vasilenko,  Frank Rominger,  and U. H. F. Bunz|2013|J.Org.Chem.|78|3142|doi:10.1021/jo400092r
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/cc1jqt24
title: CCDC 1422096: Experimental Crystal Structure Determination

description: Related Article: Manuel Schaffroth,  Benjamin D. Lindner,  Vladislav Vasilenko,  Frank Rominger,  and U. H. F. Bunz|2013|J.Org.Chem.|78|3142|doi:10.1021/jo400092r
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/cc1jqt35
title: CCDC 1422097: Experimental Crystal Structure Determination

description: Related Article: Manuel Schaffroth,  Benjamin D. Lindner,  Vladislav Vasilenko,  Frank Rominger,  and U. H. F. Bunz|2013|J.Org.Chem.|78|3142|doi:10.1021/jo400092r
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/cc1jqt46
title: CCDC 1422098: Experimental Crystal Structure Determination

description: Related Article: Manuel Schaffroth,  Benjamin D. Lindner,  Vladislav Vasilenko,  Frank Rominger,  and U. H. F. Bunz|2013|J.Org.Chem.|78|3142|doi:10.1021/jo400092r
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/cc1jqt57
title: CCDC 1422099: Experimental Crystal Structure Determination

description: Related Article: Manuel Schaffroth,  Benjamin D. Lindner,  Vladislav Vasilenko,  Frank Rominger,  and U. H. F. Bunz|2013|J.Org.Chem.|78|3142|doi:10.1021/jo400092r
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/cc1jqt68
title: CCDC 1422100: Experimental Crystal Structure Determination

description: Related Article: Manuel Schaffroth,  Benjamin D. Lindner,  Vladislav Vasilenko,  Frank Rominger,  and U. H. F. Bunz|2013|J.Org.Chem.|78|3142|doi:10.1021/jo400092r
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/cc1jqt79
title: CCDC 1422101: Experimental Crystal Structure Determination

description: Related Article: Guodong Yin,  Tianbing Ren,  Yin Rao,  Yifan Zhou,  Zhexian Li,  Wenming Shu,  and Anxin Wu|2013|J.Org.Chem.|78|3132|doi:10.1021/jo400081q
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/cc1jqt8b
title: CCDC 1422102: Experimental Crystal Structure Determination

description: Related Article: Guodong Yin,  Tianbing Ren,  Yin Rao,  Yifan Zhou,  Zhexian Li,  Wenming Shu,  and Anxin Wu|2013|J.Org.Chem.|78|3132|doi:10.1021/jo400081q
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/cc1jqtjl
title: CCDC 1422110: Experimental Crystal Structure Determination

description: Related Article: Ying Han,  Jing Cao,  Peng-Fei Li,  Qian-Shou Zong,  Jian-Min Zhao,  Jia-Bin Guo,  Jun-Feng Xiang,  and Chuan-Feng Chen|2013|J.Org.Chem.|78|3235|doi:10.1021/jo400148b
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/cc1jqtkm
title: CCDC 1422111: Experimental Crystal Structure Determination

description: Related Article: Ying Han,  Jing Cao,  Peng-Fei Li,  Qian-Shou Zong,  Jian-Min Zhao,  Jia-Bin Guo,  Jun-Feng Xiang,  and Chuan-Feng Chen|2013|J.Org.Chem.|78|3235|doi:10.1021/jo400148b
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/cc1jqtln
title: CCDC 1422112: Experimental Crystal Structure Determination

description: Related Article: Ying Han,  Jing Cao,  Peng-Fei Li,  Qian-Shou Zong,  Jian-Min Zhao,  Jia-Bin Guo,  Jun-Feng Xiang,  and Chuan-Feng Chen|2013|J.Org.Chem.|78|3235|doi:10.1021/jo400148b
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/cc1jqtmp
title: CCDC 1422113: Experimental Crystal Structure Determination

description: Related Article: Ying Han,  Jing Cao,  Peng-Fei Li,  Qian-Shou Zong,  Jian-Min Zhao,  Jia-Bin Guo,  Jun-Feng Xiang,  and Chuan-Feng Chen|2013|J.Org.Chem.|78|3235|doi:10.1021/jo400148b
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/cc1jqtnq
title: CCDC 1422114: Experimental Crystal Structure Determination

description: Related Article: Ying Han,  Jing Cao,  Peng-Fei Li,  Qian-Shou Zong,  Jian-Min Zhao,  Jia-Bin Guo,  Jun-Feng Xiang,  and Chuan-Feng Chen|2013|J.Org.Chem.|78|3235|doi:10.1021/jo400148b
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/cc1jqtpr
title: CCDC 1422115: Experimental Crystal Structure Determination

description: Related Article: Ying Han,  Jing Cao,  Peng-Fei Li,  Qian-Shou Zong,  Jian-Min Zhao,  Jia-Bin Guo,  Jun-Feng Xiang,  and Chuan-Feng Chen|2013|J.Org.Chem.|78|3235|doi:10.1021/jo400148b
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/cc1jqtqs
title: CCDC 1422116: Experimental Crystal Structure Determination

description: Related Article: Ying Han,  Jing Cao,  Peng-Fei Li,  Qian-Shou Zong,  Jian-Min Zhao,  Jia-Bin Guo,  Jun-Feng Xiang,  and Chuan-Feng Chen|2013|J.Org.Chem.|78|3235|doi:10.1021/jo400148b
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/cc1jqtrt
title: CCDC 1422117: Experimental Crystal Structure Determination

description: Related Article: Ying Han,  Jing Cao,  Peng-Fei Li,  Qian-Shou Zong,  Jian-Min Zhao,  Jia-Bin Guo,  Jun-Feng Xiang,  and Chuan-Feng Chen|2013|J.Org.Chem.|78|3235|doi:10.1021/jo400148b
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: 10.25505/fiz.icsd.cc1y0yrn
title: CSD 1788382: Experimental Crystal Structure Determination

description: Related Article: Hong-Ying Zang, Jia-Jia Chen, De-Liang Long, Leroy Cronin, Haralampos N. Miras|2016|Chemical Science|7|3798|doi:10.1039/C5SC04944J
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc1jqtsv
title: CCDC 1422118: Experimental Crystal Structure Determination

description: Related Article: Ying Han,  Jing Cao,  Peng-Fei Li,  Qian-Shou Zong,  Jian-Min Zhao,  Jia-Bin Guo,  Jun-Feng Xiang,  and Chuan-Feng Chen|2013|J.Org.Chem.|78|3235|doi:10.1021/jo400148b
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.cc1jqv8c
title: CCDC 1422133: Experimental Crystal Structure Determination

description: Related Article: Seiko Shibata, Kiyoshi Tsuge, Yoichi Sasaki, Shoji Ishizaka, Noboru Kitamura|2015|Inorg.Chem.|54|9733|doi:10.1021/acs.inorgchem.5b01224
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.cc1jqvfj
title: CCDC 1422138: Experimental Crystal Structure Determination

description: Related Article: Seiko Shibata, Kiyoshi Tsuge, Yoichi Sasaki, Shoji Ishizaka, Noboru Kitamura|2015|Inorg.Chem.|54|9733|doi:10.1021/acs.inorgchem.5b01224
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/cc14gkw1
title: CCDC 1056693: Experimental Crystal Structure Determination

description: Related Article: Luis Escriche-Tur, Jesús Jover, Mercè Font-Bardia, Gabriel Aullón, Montserrat Corbella|2015|Inorg.Chem.|54|11596|doi:10.1021/acs.inorgchem.5b02131
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/cc1jqtfh
title: CCDC 1422107: Experimental Crystal Structure Determination

description: Related Article: A.K. Brisdon, A.M.T. Muneer, R.G. Pritchard|2015|Acta Crystallogr.,Sect.C:Cryst.Struct.Chem.|71|900|doi:10.1107/S2053229615016472
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/cc1jqtxz
title: CCDC 1422122: Experimental Crystal Structure Determination

description: Related Article: Luis Escriche-Tur, Jesús Jover, Mercè Font-Bardia, Gabriel Aullón, Montserrat Corbella|2015|Inorg.Chem.|54|11596|doi:10.1021/acs.inorgchem.5b02131
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/cc1jqvgk
title: CCDC 1422139: Experimental Crystal Structure Determination

description: Related Article: Ajith R. Mallia, P. S. Salini, and Mahesh Hariharan|2015|J.Am.Chem.Soc.|137|15604|doi:10.1021/jacs.5b08257
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/cc1jqvhl
title: CCDC 1422140: Experimental Crystal Structure Determination

description: Related Article: Ajith R. Mallia, P. S. Salini, and Mahesh Hariharan|2015|J.Am.Chem.Soc.|137|15604|doi:10.1021/jacs.5b08257
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/cc1jqvjm
title: CCDC 1422141: Experimental Crystal Structure Determination

description: Related Article: Ajith R. Mallia, P. S. Salini, and Mahesh Hariharan|2015|J.Am.Chem.Soc.|137|15604|doi:10.1021/jacs.5b08257
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.17409853
title: Correlating Spectral Properties (complex mineral samples: 350–15,375 nm, water: 337–823 nm) with Geochemistry and Mineralogy with focus on Acid Mine Drainage (AMD)

description: Acid mine drainage (AMD) environments host complex mineral-water systems that challenge conventional spectral libraries built for pure minerals. We present an open, harmonized dataset that integrates spectroscopy of real AMD materials with co-registered mineralogical and geochemical measurements from the Kirki (Saint Philippos) mine, NE Greece. The dataset comprises: (i) laboratory mineral reflectance spectra spanning 350–15,375 nm (Visible–Near Infrared (VNIR) – Shortwave Infrared (SWIR) – Mid-Wave Infrared (MWIR) – Longwave Infrared (LWIR) for natural, compositionally diverse complex mineral samples; (ii) in situ water VNIR spectra from 337–823 nm acquired across a gradient of acidity and turbidity; (iii) co-located field measurements (e.g. temperature, pH); and (iv) wide range of laboratory analyses for both solid and water datasets to support ground truth validation. To demonstrate utility, we relate spectral features to mineralogy and composition using partial least squares regression (PLSR). For solids, VNIR–SWIR regions best predict Fe2O3, while MWIR–LWIR features improve estimation of SiO2 and total S, highlighting diagnostic bands across iron oxides/sulfates and silicate frameworks. For waters, VNIR spectra capture acidity/turbidity-driven variability and enable example detecting gradients of dissolved trace metals. Together, these results show that realistic mixture spectra coupled to independent ground truth support quantitative inference of key AMD parameters. These free datasets can facilitate algorithm development, cross-sensor validation, and environmental assessment in AMD-impacted settings, and serves as a high-fidelity analog for planetary spectroscopy, particularly for sulfate- and Fe-oxide detection and LWIR mineral retrievals. All data products, metadata, and processing notes are openly available via the referenced repository. 

 

The MultiMiner project is funded by the European Union’s Horizon Europe research and innovations actions programme under Grant Agreement No. 101091374.