cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/cc3zf0h
title: CCDC 118606: Experimental Crystal Structure Determination

description: Related Article: A.C.Filippou, J.G.Winter, G.Kociok-Kohn, I.Hinz|1998|J.Chem.Soc.,Dalton Trans.||2029|doi:10.1039/a801380b
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: 10.17632/b6vzmktvhp.1
title: Table S2

description: E-nose data for modeling.
DOI: 10.5517/cc3zf1j
title: CCDC 118607: Experimental Crystal Structure Determination

description: Related Article: A.C.Filippou, J.G.Winter, G.Kociok-Kohn, I.Hinz|1998|J.Chem.Soc.,Dalton Trans.||2029|doi:10.1039/a801380b
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/cc3zfxd
title: CCDC 118634: Experimental Crystal Structure Determination

description: Related Article: N.Avarvari, N.Mezailles, L.Ricard, P.Le Floch, F.Mathey|1998|Science|280|1587|doi:10.1126/science.280.5369.1587
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/cc3zfyf
title: CCDC 118635: Experimental Crystal Structure Determination

description: Related Article: N.Avarvari, N.Mezailles, L.Ricard, P.Le Floch, F.Mathey|1998|Science|280|1587|doi:10.1126/science.280.5369.1587
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/cc3zh8t
title: CCDC 118676: Experimental Crystal Structure Determination

description: Related Article: Iwao Ojima, Songnian Lin|1998|J.Org.Chem.|63|224|doi:10.1021/jo971908j
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/cc3zh9v
title: CCDC 118677: Experimental Crystal Structure Determination

description: Related Article: Iwao Ojima, Songnian Lin|1998|J.Org.Chem.|63|224|doi:10.1021/jo971908j
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: 10.17632/bhtfp3sk4g
title: FeatureHunter

description: This dataset supports the study “Deciphering the Carcinogenic and Prognostic Implications of Food Colorants through Network Toxicology, Machine Learning, and Deep Learning”.

The research hypothesis of this work is that synthetic food colorants—though widely used and considered safe at dietary levels—may interact with key oncogenic pathways through molecular binding and transcriptional modulation, contributing to cancer risk and prognosis heterogeneity. To test this hypothesis, we integrated toxicogenomic, molecular, and transcriptomic evidence into a reproducible computational workflow for biomarker discovery and risk modeling.

The data provided here include processed transcriptomic matrices, curated label files, model outputs, and reproducible R scripts used to identify diagnostic and prognostic gene signatures. Specifically, the DatasetA–D.txt files correspond to TCGA training, validation, and two independent GEO test cohorts. The scripts (Testflight.R, Analysis-COAD.R, and Analysis-LUSC.R) implement the full FeatureHunter framework—an open-source R package designed for interpretable multi-model benchmarking and feature-importance fusion. Among them, Testflight.R serves as a universal demonstration pipeline, while Analysis-COAD.R and Analysis-LUSC.R are optimized for colorectal adenocarcinoma (COAD) and lung squamous cell carcinoma (LUSC), respectively.

All results generated by these scripts are organized in the output/ folder, containing feature-importance tables, visualization figures (bar plots, UMAPs, stability heatmaps), and diagnostic model summaries. The SessionInfo.txt file records the R version and package environment to ensure reproducibility.

Notably, FeatureHunter does not introduce new machine-learning models but integrates existing algorithms (LASSO, SVM, RF, MLP, etc.) into a unified, interpretable system. A key innovation is the implementation of adaptive imbalance correction for deep neural networks: when training data exhibit extreme class imbalance, the algorithm automatically adjusts decision thresholds and batch sampling ratios. In addition, an independent validation dataset is used to optimize cutoff thresholds for more robust model generalization.

These data can be used to reproduce the results reported in the manuscript, benchmark alternative feature-selection strategies, or extend the methodology to other biomedical datasets. All code and parameters are fully documented in the accompanying GitHub repository:
👉 https://github.com/ZackLiuzeyu/FeatureHunter

Together, this dataset enables full transparency and reproducibility of all computational analyses, supports validation of colorant–cancer associations, and provides a generalizable framework for interpretable machine-learning–based biomarker discovery in toxicogenomics.
DOI: 10.5517/cc3jb31
title: CCDC 105062: Experimental Crystal Structure Determination

description: Related Article: P.Kircher, G.Huttner, K.Heinze, G.Renner|1998|Angew.Chem.,Int.Ed.|37|1664|doi:10.1002/(SICI)1521-3773(19980703)37:12<1664::AID-ANIE1664>3.3.CO;2-Y
description: Related Article: G.Renner, P.Kircher, G.Huttner, P.Rutsch, K.Heinze|2001|Eur.J.Inorg.Chem.|2001|973|doi:10.1002/1099-0682(200104)2001:4<973::AID-EJIC973>3.3.CO;2-2
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/cc3z5lt
title: CCDC 118376: Experimental Crystal Structure Determination

description: Related Article: T.J.Crevier, B.K.Bennett, J.D.Soper, J.A.Bowman, A.Dehestani, D.A.Hrovat, S.Lovell, W.Kaminsky, J.M.Mayer|2001|J.Am.Chem.Soc.|123|1059|doi:10.1021/ja0028424
description: Related Article: T.J.Crevier, J.M.Mayer|1998|J.Am.Chem.Soc.|120|5595|doi:10.1021/ja980548u
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/cc3cpdj
title: CCDC 100607: Experimental Crystal Structure Determination

description: Related Article: G.Iftime, J.-C.Daran, E.Manoury, G.G.A.Balavoine|1998|Angew.Chem.,Int.Ed.|37|1698|doi:10.1002/(SICI)1521-3773(19980703)37:12<1698::AID-ANIE1698>3.0.CO;2-D
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/cc3w9kt
title: CCDC 115616: Experimental Crystal Structure Determination

description: Related Article: G.Iftime, J.-C.Daran, E.Manoury, G.G.A.Balavoine|1998|Angew.Chem.,Int.Ed.|37|1698|doi:10.1002/(SICI)1521-3773(19980703)37:12<1698::AID-ANIE1698>3.0.CO;2-D
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: 10.17632/bhtfp3sk4g.1
title: FeatureHunter

description: This dataset supports the study “Deciphering the Carcinogenic and Prognostic Implications of Food Colorants through Network Toxicology, Machine Learning, and Deep Learning”.

The research hypothesis of this work is that synthetic food colorants—though widely used and considered safe at dietary levels—may interact with key oncogenic pathways through molecular binding and transcriptional modulation, contributing to cancer risk and prognosis heterogeneity. To test this hypothesis, we integrated toxicogenomic, molecular, and transcriptomic evidence into a reproducible computational workflow for biomarker discovery and risk modeling.

The data provided here include processed transcriptomic matrices, curated label files, model outputs, and reproducible R scripts used to identify diagnostic and prognostic gene signatures. Specifically, the DatasetA–D.txt files correspond to TCGA training, validation, and two independent GEO test cohorts. The scripts (Testflight.R, Analysis-COAD.R, and Analysis-LUSC.R) implement the full FeatureHunter framework—an open-source R package designed for interpretable multi-model benchmarking and feature-importance fusion. Among them, Testflight.R serves as a universal demonstration pipeline, while Analysis-COAD.R and Analysis-LUSC.R are optimized for colorectal adenocarcinoma (COAD) and lung squamous cell carcinoma (LUSC), respectively.

All results generated by these scripts are organized in the output/ folder, containing feature-importance tables, visualization figures (bar plots, UMAPs, stability heatmaps), and diagnostic model summaries. The SessionInfo.txt file records the R version and package environment to ensure reproducibility.

Notably, FeatureHunter does not introduce new machine-learning models but integrates existing algorithms (LASSO, SVM, RF, MLP, etc.) into a unified, interpretable system. A key innovation is the implementation of adaptive imbalance correction for deep neural networks: when training data exhibit extreme class imbalance, the algorithm automatically adjusts decision thresholds and batch sampling ratios. In addition, an independent validation dataset is used to optimize cutoff thresholds for more robust model generalization.

These data can be used to reproduce the results reported in the manuscript, benchmark alternative feature-selection strategies, or extend the methodology to other biomedical datasets. All code and parameters are fully documented in the accompanying GitHub repository:
👉 https://github.com/ZackLiuzeyu/FeatureHunter

Together, this dataset enables full transparency and reproducibility of all computational analyses, supports validation of colorant–cancer associations, and provides a generalizable framework for interpretable machine-learning–based biomarker discovery in toxicogenomics.
DOI: 10.5517/cc3ctcm
title: CCDC 100730: Experimental Crystal Structure Determination

description: Related Article: N.W.Mitzel, D.H.Brown, S.Parsons, P.T.Brain, C.R.Pulham, D.W.H.Rankin|1998|Angew.Chem.,Int.Ed.|37|1670|doi:10.1002/(SICI)1521-3773(19980703)37:12<1670::AID-ANIE1670>3.0.CO;2-S
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/cc3czn2
title: CCDC 100894: Experimental Crystal Structure Determination

description: Related Article: J.R.Hagadorn, J.Arnold|1998|Angew.Chem.,Int.Ed.|37|1729|doi:10.1002/(SICI)1521-3773(19980703)37:12<1729::AID-ANIE1729>3.3.CO;2-6
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/cc3d3cy
title: CCDC 101009: Experimental Crystal Structure Determination

description: Related Article: V.E.Kaasjager, R.K.Henderson, E.Bouwman, M.Lutz, A.L.Spek, J.Reedijk|1998|Angew.Chem.,Int.Ed.|37|1668|doi:10.1002/(SICI)1521-3773(19980703)37:12<1668::AID-ANIE1668>3.3.CO;2-A
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/cc3d6d2
title: CCDC 101103: Experimental Crystal Structure Determination

description: Related Article: G.Boche, F.Bosold, M.Marsch, K.Harms|1998|Angew.Chem.,Int.Ed.|37|1684|doi:10.1002/(SICI)1521-3773(19980703)37:12<1684::AID-ANIE1684>3.0.CO;2-2
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/cc3d6m9
title: CCDC 101110: Experimental Crystal Structure Determination

description: Related Article: D.Enders, M.Kroll, G.Raabe, J.Runsink|1998|Angew.Chem.,Int.Ed.|37|1673|doi:10.1002/(SICI)1521-3773(19980703)37:12<1673::AID-ANIE1673>3.0.CO;2-A
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/cc3y067
title: CCDC 117248: Experimental Crystal Structure Determination

description: Related Article: G.Boche, F.Bosold, M.Marsch, K.Harms|1998|Angew.Chem.,Int.Ed.|37|1684|doi:10.1002/(SICI)1521-3773(19980703)37:12<1684::AID-ANIE1684>3.0.CO;2-2
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/cc3d7h6
title: CCDC 101137: Experimental Crystal Structure Determination

description: Related Article: G.K.H.Shimizu, G.D.Enright, C.I.Ratcliffe, J.A.Ripmeester, D.D.M.Wayner|1998|Angew.Chem.,Int.Ed.|37|1407|doi:10.1002/(SICI)1521-3773(19980605)37:10<1407::AID-ANIE1407>3.3.CO;2-4
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/cc3d8nd
title: CCDC 101173: Experimental Crystal Structure Determination

description: Related Article: Kevin K. Klausmeyer, Thomas B. Rauchfuss, Scott R. Wilson|1998|Angew.Chem.,Int.Ed.|37|1694|doi:10.1002/(SICI)1521-3773(19980703)37:12<1694::AID-ANIE1694>3.0.CO;2-0
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/cc3y315
title: CCDC 117336: Experimental Crystal Structure Determination

description: Related Article: Kevin K. Klausmeyer, Thomas B. Rauchfuss, Scott R. Wilson|1998|Angew.Chem.,Int.Ed.|37|1694|doi:10.1002/(SICI)1521-3773(19980703)37:12<1694::AID-ANIE1694>3.0.CO;2-0
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/cc3dbd6
title: CCDC 101227: Experimental Crystal Structure Determination

description: Related Article: J.Sayettat, L.M.Bull, J.-C.P.Gabriel, S.Jobic, F.Camerel, A.-M.Marie, M.Fourmigue, P.Batail, R.Brec, R.-L.Inglebert|1998|Angew.Chem.,Int.Ed.|37|1711|doi:10.1002/(SICI)1521-3773(19980703)37:12<1711::AID-ANIE1711>3.3.CO;2-J
description: Related Article: J.Sayettat, L.M.Bull, S.Jobic, J.-C.P.Gabriel, M.Fourmigue, P.Batail, R.Brec, R.-L.Inglebert, C.Sourisseau|1999|J.Mater.Chem.|9|143|doi:10.1039/a805807e
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/cc3dbxq
title: CCDC 101243: Experimental Crystal Structure Determination

description: Related Article: M.Ruf, C.G.Pierpont|1998|Angew.Chem.,Int.Ed.|37|1736|doi:10.1002/(SICI)1521-3773(19980703)37:12<1736::AID-ANIE1736>3.3.CO;2-M
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: 10.15468/dl.rn6e33
title: Occurrence Download

description: A dataset containing 18 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Tandonia kusceri",
 "Country is Ukraine",
 "HasCoordinate is true"
 ]
}

 The dataset includes 18 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008686-251009101135966/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5517/cc3dhyx
title: CCDC 101399: Experimental Crystal Structure Determination

description: Related Article: H.Doucet, T.Ohkuma, K.Murata, T.Yokozawa, M.Kozawa, E.Katayama, A.F.England, T.Ikariya, R.Noyori|1998|Angew.Chem.,Int.Ed.|37|1703|doi:10.1002/(SICI)1521-3773(19980703)37:12<1703::AID-ANIE1703>3.0.CO;2-I
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/cc3y7lv
title: CCDC 117477: Experimental Crystal Structure Determination

description: Related Article: M.Ruf, C.G.Pierpont|1998|Angew.Chem.,Int.Ed.|37|1736|doi:10.1002/(SICI)1521-3773(19980703)37:12<1736::AID-ANIE1736>3.3.CO;2-M
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/cc5s5dh
title: CCDC 172186: Experimental Crystal Structure Determination

description: Related Article: H.Doucet, T.Ohkuma, K.Murata, T.Yokozawa, M.Kozawa, E.Katayama, A.F.England, T.Ikariya, R.Noyori|1998|Angew.Chem.,Int.Ed.|37|1703|doi:10.1002/(SICI)1521-3773(19980703)37:12<1703::AID-ANIE1703>3.0.CO;2-I
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/cc3dg0y
title: CCDC 101339: Experimental Crystal Structure Determination

description: Related Article: H.Glas, E.Herdtweck, G.R.J.Artus, W.R.Thiel|1998|Inorg.Chem.|37|3644|doi:10.1021/ic9715355
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/cc3zzxy
title: CCDC 119161: Experimental Crystal Structure Determination

description: Related Article: H.Glas, E.Herdtweck, G.R.J.Artus, W.R.Thiel|1998|Inorg.Chem.|37|3644|doi:10.1021/ic9715355
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: 10.60712/si-id298522.1
title: StrainInfo SI-ID 298522.1

description: StrainInfo dataset 298522 about a strain of Halosarpheia. StrainInfo is a service developed to provide a resolution of microbial strain identifiers by storing culture collection numbers, their relations, and culture-associated data. StrainInfo is part of NFDI4Microbiota consortium.