cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.14592473
title: PubChemLite for Exposomics + predicted CCS from CCSbase - December 2024

description: PubChemLite is a subset of PubChem (https://pubchem.ncbi.nlm.nih.gov/) selected from major categories of the Table of Contents page at the PubChem Classification Browser (https://pubchem.ncbi.nlm.nih.gov/classification/#hid=72). This version of PubChemLite for Exposomics has predicted collision cross section (CCS) values for 8 adducts provided by Libin Xu and team at CCSbase (https://ccsbase.net/).

PubChemLite exposomics is compiled from 10 categories: AgroChemInfo, BioPathway, DrugMedicInfo, FoodRelated, PharmacoInfo, SafetyInfo, ToxicityInfo, KnownUse, DisorderDisease, Identification

CCS adducts provided are: [M+H]+, [M+K]+, [M+NH4]+, [M+Na-2H]-, [M+Na]+, [M-H]-, [M]+, [M]-

Details on the CCS prediction are given here: Ross et al. (2020) Analytical Chemistry, DOI: 10.1021/acs.analchem.9b05772

PubChemLite is described in Schymanski et al. (2021) J. Cheminformatics, DOI: 10.1186/s13321-021-00489-0

A preprint describing these joint efforts is available: Elapavalore et al. (2024) ChemRxiv, DOI: 10.26434/chemrxiv-2024-2xcsq

PubChemCIDs have been collapsed by InChIKey first block, reporting the structure from the most annotated CID, plus related CIDs. Entries that will be ignored by MetFrag (salts, disconnected substances) or cause errors (e.g. transition metals) have been removed. The Patent and PubMed ID counts are extracted from files on the PubChem FTP site. The "AnnoTypeCount" term counts how many of the categories are represented, the subsequent column (named per category) counts the number of annotation categories available in the next sub-category of the TOC entry.

These files can be used "as is" as localCSV for MetFrag Command Line (https://ipb-halle.github.io/MetFrag/) - please do NOT upload these files directly to the web interface, they are too large and will be available in a drop-down menu.

Further details are described in Schymanski et al. (2021) DOI:10.1186/s13321-021-00489-0.

NOTE: The latest PubChemLite for Exposomics version can be downloaded at DOI:10.5281/zenodo.5995885 (currently updating monthly). This file will be updated shortly after.  

Please cite this data source, the PubChemLite article DOI:10.1186/s13321-021-00489-0 and the CCS article DOI: 10.1021/acs.analchem.9b05772 when using this dataset.
description: Please cite this data source, the CCSbase and PubChemLite papers when using this data! More details under DOI: 10.26434/chemrxiv-2024-2xcsq
DOI: 10.5281/zenodo.14806573
title: PubChemLite for Exposomics + predicted CCS from CCSbase - January 2025

description: PubChemLite is a subset of PubChem (https://pubchem.ncbi.nlm.nih.gov/) selected from major categories of the Table of Contents page at the PubChem Classification Browser (https://pubchem.ncbi.nlm.nih.gov/classification/#hid=72). This version of PubChemLite for Exposomics has predicted collision cross section (CCS) values for 8 adducts provided by Libin Xu and team at CCSbase (https://ccsbase.net/).

PubChemLite exposomics is compiled from 10 categories: AgroChemInfo, BioPathway, DrugMedicInfo, FoodRelated, PharmacoInfo, SafetyInfo, ToxicityInfo, KnownUse, DisorderDisease, Identification

CCS adducts provided are: [M+H]+, [M+K]+, [M+NH4]+, [M+Na-2H]-, [M+Na]+, [M-H]-, [M]+, [M]-

Details on the CCS prediction are given here: Ross et al. (2020) Analytical Chemistry, DOI: 10.1021/acs.analchem.9b05772

PubChemLite is described in Schymanski et al. (2021) J. Cheminformatics, DOI: 10.1186/s13321-021-00489-0

An article describing these joint efforts is available: Elapavalore et al. (2025) ES&T Letters, DOI: 10.1021/acs.estlett.4c01003

PubChemCIDs have been collapsed by InChIKey first block, reporting the structure from the most annotated CID, plus related CIDs. Entries that will be ignored by MetFrag (salts, disconnected substances) or cause errors (e.g. transition metals) have been removed. The Patent and PubMed ID counts are extracted from files on the PubChem FTP site. The "AnnoTypeCount" term counts how many of the categories are represented, the subsequent column (named per category) counts the number of annotation categories available in the next sub-category of the TOC entry.

These files can be used "as is" as localCSV for MetFrag Command Line (https://ipb-halle.github.io/MetFrag/) - please do NOT upload these files directly to the web interface, they are too large and will be available in a drop-down menu.

Further details are described in Schymanski et al. (2021) DOI:10.1186/s13321-021-00489-0 and Elapavalore et al. (2025) DOI: 10.1021/acs.estlett.4c01003

NOTE: The latest PubChemLite for Exposomics version can be downloaded at DOI:10.5281/zenodo.5995885 (currently updating monthly). This file will be updated shortly after.  

Please cite this data source and Elapavalore et al. (2025) DOI: 10.1021/acs.estlett.4c01003 when using this dataset.
description: Please cite this data source, the CCSbase and PubChemLite papers when using this data! More details under DOI: 10.1021/acs.estlett.4c01003
DOI: 10.5281/zenodo.14958971
title: PubChemLite for Exposomics + predicted CCS from CCSbase - February 2025

description: PubChemLite is a subset of PubChem (https://pubchem.ncbi.nlm.nih.gov/) selected from major categories of the Table of Contents page at the PubChem Classification Browser (https://pubchem.ncbi.nlm.nih.gov/classification/#hid=72). This version of PubChemLite for Exposomics has predicted collision cross section (CCS) values for 8 adducts provided by Libin Xu and team at CCSbase (https://ccsbase.net/).

PubChemLite exposomics is compiled from 10 categories: AgroChemInfo, BioPathway, DrugMedicInfo, FoodRelated, PharmacoInfo, SafetyInfo, ToxicityInfo, KnownUse, DisorderDisease, Identification

CCS adducts provided are: [M+H]+, [M+K]+, [M+NH4]+, [M+Na-2H]-, [M+Na]+, [M-H]-, [M]+, [M]-

Details on the CCS prediction are given here: Ross et al. (2020) Analytical Chemistry, DOI: 10.1021/acs.analchem.9b05772

PubChemLite is described in Schymanski et al. (2021) J. Cheminformatics, DOI: 10.1186/s13321-021-00489-0

An article describing these joint efforts is available: Elapavalore et al. (2025) ES&T Letters, DOI: 10.1021/acs.estlett.4c01003

PubChemCIDs have been collapsed by InChIKey first block, reporting the structure from the most annotated CID, plus related CIDs. Entries that will be ignored by MetFrag (salts, disconnected substances) or cause errors (e.g. transition metals) have been removed. The Patent and PubMed ID counts are extracted from files on the PubChem FTP site. The "AnnoTypeCount" term counts how many of the categories are represented, the subsequent column (named per category) counts the number of annotation categories available in the next sub-category of the TOC entry.

These files can be used "as is" as localCSV for MetFrag Command Line (https://ipb-halle.github.io/MetFrag/) - please do NOT upload these files directly to the web interface, they are too large and will be available in a drop-down menu.

Further details are described in Schymanski et al. (2021) DOI:10.1186/s13321-021-00489-0 and Elapavalore et al. (2025) DOI: 10.1021/acs.estlett.4c01003

NOTE: The latest PubChemLite for Exposomics version can be downloaded at DOI:10.5281/zenodo.5995885 (currently updating monthly). This file will be updated shortly after.  

Please cite this data source and Elapavalore et al. (2025) DOI: 10.1021/acs.estlett.4c01003 when using this dataset.
description: Please cite this data source, the CCSbase and PubChemLite papers when using this data! More details under DOI: 10.1021/acs.estlett.4c01003
DOI: 10.5281/zenodo.15129932
title: PubChemLite for Exposomics + predicted CCS from CCSbase - March 2025

description: PubChemLite is a subset of PubChem (https://pubchem.ncbi.nlm.nih.gov/) selected from major categories of the Table of Contents page at the PubChem Classification Browser (https://pubchem.ncbi.nlm.nih.gov/classification/#hid=72). This version of PubChemLite for Exposomics has predicted collision cross section (CCS) values for 8 adducts provided by Libin Xu and team at CCSbase (https://ccsbase.net/).

PubChemLite exposomics is compiled from 10 categories: AgroChemInfo, BioPathway, DrugMedicInfo, FoodRelated, PharmacoInfo, SafetyInfo, ToxicityInfo, KnownUse, DisorderDisease, Identification

CCS adducts provided are: [M+H]+, [M+K]+, [M+NH4]+, [M+Na-2H]-, [M+Na]+, [M-H]-, [M]+, [M]-

Details on the CCS prediction are given here: Ross et al. (2020) Analytical Chemistry, DOI: 10.1021/acs.analchem.9b05772

PubChemLite is described in Schymanski et al. (2021) J. Cheminformatics, DOI: 10.1186/s13321-021-00489-0

An article describing these joint efforts is available: Elapavalore et al. (2025) ES&T Letters, DOI: 10.1021/acs.estlett.4c01003

PubChemCIDs have been collapsed by InChIKey first block, reporting the structure from the most annotated CID, plus related CIDs. Entries that will be ignored by MetFrag (salts, disconnected substances) or cause errors (e.g. transition metals) have been removed. The Patent and PubMed ID counts are extracted from files on the PubChem FTP site. The "AnnoTypeCount" term counts how many of the categories are represented, the subsequent column (named per category) counts the number of annotation categories available in the next sub-category of the TOC entry.

These files can be used "as is" as localCSV for MetFrag Command Line (https://ipb-halle.github.io/MetFrag/) - please do NOT upload these files directly to the web interface, they are too large and will be available in a drop-down menu.

Further details are described in Schymanski et al. (2021) DOI:10.1186/s13321-021-00489-0 and Elapavalore et al. (2025) DOI: 10.1021/acs.estlett.4c01003

NOTE: The latest PubChemLite for Exposomics version can be downloaded at DOI:10.5281/zenodo.5995885 (currently updating monthly). This file will be updated shortly after.  

Please cite this data source and Elapavalore et al. (2025) DOI: 10.1021/acs.estlett.4c01003 when using this dataset.
description: Please cite this data source, the CCSbase and PubChemLite papers when using this data! More details under DOI: 10.1021/acs.estlett.4c01003
DOI: 10.5281/zenodo.15311000
title: PubChemLite for Exposomics + predicted CCS from CCSbase - April 2025

description: PubChemLite is a subset of PubChem (https://pubchem.ncbi.nlm.nih.gov/) selected from major categories of the Table of Contents page at the PubChem Classification Browser (https://pubchem.ncbi.nlm.nih.gov/classification/#hid=72). This version of PubChemLite for Exposomics has predicted collision cross section (CCS) values for 11 adducts provided by Libin Xu and team at CCSbase (https://ccsbase.net/) calculated from the latest c3sdb code.

PubChemLite exposomics is compiled from 11 categories: AgroChemInfo, BioPathway, DrugMedicInfo, FoodRelated, PharmacoInfo, SafetyInfo, ToxicityInfo, KnownUse, DisorderDisease, Identification, ChemClass.

CCS adducts provided are: [M+H]+, [M-H]-, [M+Na]+, [M+K]+, [M+NH4]+, [M+H-H2O]+, [M+HCOO]-, [M+CH3COO]-, [M+Na-2H]-, [M]+, [M]-

Details on the CCS prediction are given here: Ross et al. (2020) Analytical Chemistry, DOI: 10.1021/acs.analchem.9b05772

PubChemLite is described in Schymanski et al. (2021) J. Cheminformatics, DOI: 10.1186/s13321-021-00489-0

An article describing these joint efforts is available: Elapavalore et al. (2025) ES&T Letters, DOI: 10.1021/acs.estlett.4c01003

PubChemCIDs have been collapsed by InChIKey first block, reporting the structure from the most annotated CID, plus related CIDs. Entries that will be ignored by MetFrag (salts, disconnected substances) or cause errors (e.g. transition metals) have been removed. The Patent and PubMed ID counts are extracted from files on the PubChem FTP site. The "AnnoTypeCount" term counts how many of the categories are represented, the subsequent column (named per category) counts the number of annotation categories available in the next sub-category of the TOC entry.

These files can be used "as is" as localCSV for MetFrag Command Line (https://ipb-halle.github.io/MetFrag/) - please do NOT upload these files directly to the web interface, they are too large and will be available in a drop-down menu.

Further details are described in Schymanski et al. (2021) DOI:10.1186/s13321-021-00489-0 and Elapavalore et al. (2025) DOI: 10.1021/acs.estlett.4c01003

NOTE: The latest PubChemLite for Exposomics version can be downloaded at DOI:10.5281/zenodo.5995885 (currently updating monthly). This file will be updated shortly after.  

Please cite this data source and Elapavalore et al. (2025) DOI: 10.1021/acs.estlett.4c01003 when using this dataset.
description: Please cite this data source, the CCSbase and PubChemLite papers when using this data! More details under DOI: 10.1021/acs.estlett.4c01003
DOI: 10.5281/zenodo.15583826
title: PubChemLite for Exposomics + predicted CCS from CCSbase - 2 Jun 2025

description: PubChemLite is a subset of PubChem (https://pubchem.ncbi.nlm.nih.gov/) selected from major categories of the Table of Contents page at the PubChem Classification Browser (https://pubchem.ncbi.nlm.nih.gov/classification/#hid=72). This version of PubChemLite for Exposomics has predicted collision cross section (CCS) values for 11 adducts provided by Libin Xu and team at CCSbase (https://ccsbase.net/) calculated from the latest c3sdb code.

PubChemLite exposomics is compiled from 11 categories: AgroChemInfo, BioPathway, DrugMedicInfo, FoodRelated, PharmacoInfo, SafetyInfo, ToxicityInfo, KnownUse, DisorderDisease, Identification, ChemClass.

CCS adducts provided are: [M+H]+, [M-H]-, [M+Na]+, [M+K]+, [M+NH4]+, [M+H-H2O]+, [M+HCOO]-, [M+CH3COO]-, [M+Na-2H]-, [M]+, [M]-

Details on the CCS prediction are given here: Ross et al. (2020) Analytical Chemistry, DOI: 10.1021/acs.analchem.9b05772

PubChemLite is described in Schymanski et al. (2021) J. Cheminformatics, DOI: 10.1186/s13321-021-00489-0

An article describing these joint efforts is available: Elapavalore et al. (2025) ES&T Letters, DOI: 10.1021/acs.estlett.4c01003

PubChemCIDs have been collapsed by InChIKey first block, reporting the structure from the most annotated CID, plus related CIDs. Entries that will be ignored by MetFrag (salts, disconnected substances) or cause errors (e.g. transition metals) have been removed. The Patent and PubMed ID counts are extracted from files on the PubChem FTP site. The "AnnoTypeCount" term counts how many of the categories are represented, the subsequent column (named per category) counts the number of annotation categories available in the next sub-category of the TOC entry.

These files can be used "as is" as localCSV for MetFrag Command Line (https://ipb-halle.github.io/MetFrag/) - please do NOT upload these files directly to the web interface, they are too large and will be available in a drop-down menu.

Further details are described in Schymanski et al. (2021) DOI:10.1186/s13321-021-00489-0 and Elapavalore et al. (2025) DOI: 10.1021/acs.estlett.4c01003

NOTE: The latest PubChemLite for Exposomics version can be downloaded at DOI:10.5281/zenodo.5995885 (currently updating monthly). This file will be updated shortly after.  

Please cite this data source and Elapavalore et al. (2025) DOI: 10.1021/acs.estlett.4c01003 when using this dataset.
description: Please cite this data source, the CCSbase and PubChemLite papers when using this data! More details under DOI: 10.1021/acs.estlett.4c01003
DOI: 10.5281/zenodo.4081057
title: PubChemLite tier1 + predicted CCS from CCSbase

description: PubChemLite is a subset of PubChem (https://pubchem.ncbi.nlm.nih.gov/) selected from major categories of the Table of Contents page at the PubChem Classification Browser (https://pubchem.ncbi.nlm.nih.gov/classification/#hid=72). This version of tier1 (see original dataset here: DOI 10.5281/zenodo.3548653) has predicted collision cross section (CCS) values for 6 adducts provided by Libin Xu and team at CCSbase (https://ccsbase.net/).


tier1 is 363,911 compounds (14 Jan 2020) compiled from 8 categories: AgroChemInfo, BioPathway, DrugMedicInfo, FoodRelated, PharmacoInfo, SafetyInfo, ToxicityInfo, KnownUse


CCS adducts provided are: [M+H]+, [M+K]+, [M+NH4]+, [M+Na-2H]-, [M+Na]+, [M-H]-


Details on the CCS prediction are given here: Ross, D. H., Cho, J. H. & Xu, L. Anal. Chem. (2020). doi:10.1021/acs.analchem.9b05772


PubChemCIDs have been collapsed by InChIKey first block, reporting the structure from the most annotated CID, plus related CIDs. Entries that will be ignored by MetFrag (salts, disconnected substances) or cause errors (e.g. transition metals) have been removed. The Patent and PubMed ID counts are extracted from files on the PubChem FTP site. The "AnnoTypeCount" term counts how many of the categories are represented, the subsequent column (named per category) counts the number of annotation categories available in the next sub-category of the TOC entry.


These files can be used "as is" as localCSV for MetFrag Command Line (https://ipb-halle.github.io/MetFrag/) - please do NOT upload these files directly to the web interface, they are too large and will be available in a drop-down menu.


Further details are described in Schymanski et al. (2021) DOI:10.1186/s13321-021-00489-0.


NOTE: The latest PubChemLite for Exposomics version can be downloaded at DOI:10.5281/zenodo.5995885 (currently updating monthly). Updating CCS values coming soon ... 


Please cite this data source, th PubChemLite paper DOI:10.1186/s13321-021-00489-0. and the CCS article DOI: 10.1021/acs.analchem.9b05772 when using this dataset.
description: Please cite this data source and the CCSbase paper when using this data!
DOI: 10.5281/zenodo.4456208
title: PubChemLite for Exposomics (1 Jan 2021) + predicted CCS from CCSbase

description: PubChemLite is a subset of PubChem (https://pubchem.ncbi.nlm.nih.gov/) selected from major categories of the Table of Contents page at the PubChem Classification Browser (https://pubchem.ncbi.nlm.nih.gov/classification/#hid=72). This version of PubChemLite for Exposomics (see original dataset here: DOI 10.5281/zenodo.4432124) has predicted collision cross section (CCS) values for 8 adducts provided by Libin Xu and team at CCSbase (https://ccsbase.net/).


PubChemLite exposomics is compiled from 10 categories: AgroChemInfo, BioPathway, DrugMedicInfo, FoodRelated, PharmacoInfo, SafetyInfo, ToxicityInfo, KnownUse, DisorderDisease, Identification


CCS adducts provided are: [M+H]+, [M+K]+, [M+NH4]+, [M+Na-2H]-, [M+Na]+, [M-H]-,[M]+,[M]-


Details on the CCS prediction are given here: Ross, D. H., Cho, J. H. & Xu, L. Anal. Chem. (2020). doi:10.1021/acs.analchem.9b05772


Details on PubChemLite are given here: PubChemLite Preprint


PubChemCIDs have been collapsed by InChIKey first block, reporting the structure from the most annotated CID, plus related CIDs. Entries that will be ignored by MetFrag (salts, disconnected substances) or cause errors (e.g. transition metals) have been removed. The Patent and PubMed ID counts are extracted from files on the PubChem FTP site. The "AnnoTypeCount" term counts how many of the categories are represented, the subsequent column (named per category) counts the number of annotation categories available in the next sub-category of the TOC entry.


These files can be used "as is" as localCSV for MetFrag Command Line (https://ipb-halle.github.io/MetFrag/) - please do NOT upload these files directly to the web interface, they are too large and will be available in a drop-down menu.


Further details are described in Schymanski et al. (2021) DOI:10.1186/s13321-021-00489-0.


NOTE: The latest PubChemLite for Exposomics version can be downloaded at DOI:10.5281/zenodo.5995885 (currently updating monthly). Updating CCS values coming soon ... 


Please cite this data source, the PubChemLite article DOI:10.1186/s13321-021-00489-0 and the CCS article DOI: 10.1021/acs.analchem.9b05772 when using this dataset.
description: Please cite this data source and the CCSbase paper when using this data!
DOI: 10.15468/dl.dgjb43
title: Occurrence Download

description: A dataset containing 35 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is China",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "TaxonKey is Cordyline fruticosa (L.) A.Chev."
 ]
}

 The dataset includes 35 records from 8 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0017550-250525065834625/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.15536978
title: INR18650-LG-3500-MJ1 Cathode Raw Data Collection

description: Scope

This collection contains records related to the characterization of the positive electrode (cathode) harvested from an INR18650-MJ1 Li-ion battery cell. The active material in the electrode is NMC. The measurement is obtained in three-electrode configuration with the working electrode NMC, counter electrode composite graphite/silicon oxide, and reference electrode lithium metal in a coin cell casing. The data is intended to be used to charactrize the lithium diffusion coefficient in the NMC material to support model-based analysis of MJ1 cells.

Related Resources




Relationship
Name
Description
Usage




hasPart
18650-LG-3500-MJ1-Cathode GITT raw data
Data obtained from GITT characterization of NMC electrodes versus lithium metal
Used to characterize the open-circuit potential and lithium diffusion properties of the material.


hasPart
18650-LG-3500-MJ1 Cathode GITT+EIS raw data (#001)
Data obtained from GITT with intermittent EIS characterization of NMC electrodes versus lithium metal
Used for context of the EIS measurement.


hasPart
INR18650-LG-3500-MJ1 Cathode EIS Raw Data
Data obtained from EIS with intermittent GITT characterization of NMC electrodes versus lithium metal
Used to characterize the lithium intercalation rate of the material.


isPartOf
INR18650-LG-3500-MJ1 Cathode
All data obtained on the harvested cathode of the MJ1 cylindrical 18650 cell from LG CHEM
Overview of the whole cathode parameterization data pipeline.




Licensing

See the individual records for licensing information

Contact Information

For questions or further assistance, please contact Dennis Kopljar at dennis.kopljar@dlr.de.

References

This dataset is linked to the following publication: [DOI/Link to publication].
DOI: 10.15468/dl.nw7b92
title: Occurrence Download

description: A dataset containing 3643 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is one of (Observation, Machine Observation, Human Observation, Material citation, Living Specimen, Occurrence evidence)",
 "Country is one of (Portugal, Spain)",
 "OccurrenceStatus is Present",
 "TaxonKey is Tradescantia fluminensis Vell.",
 "Year 2000-2020"
 ]
}

 The dataset includes 3643 records from 23 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0017551-250525065834625/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.