cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.12975686
title: S68 | HSDBTPS | Transformation Products Extracted from HSDB Content in PubChem

description: This is the collection associated with list S68 HSDBTPS Transformation Products Extracted from HSDB Content in PubChem on the NORMAN Suspect List Exchange.

https://www.norman-network.com/nds/SLE/

HSDBTPS is a list of metabolites / transformation products extracted from the "Metabolites/Metabolism" section from HSDB (Hazardous Substance Data Bank) in PubChem (https://pubchem.ncbi.nlm.nih.gov/source/11933). Dataset DOI: 10.5281/zenodo.3827487.

Entries automatically extracted from HSDB are manually validated to remove mismatching CIDs, and add additional CIDs not captured using the descriptions provided. Files are created with a default to not import any data until this has been checked. Please report any mismatches, despite best efforts it is possible that errors are present, all files are under version control so that entries can be corrected/updated/enhanced over time and recommitted.

Recent uploads (2022 and later) are handled with ShinyTPs (code + article from Palm et al 2023 DOI:10.1021/acs.estlett.3c00537). The original code associated with this deposit is located here. 

Updates:

16 May 2020: Added the source file (extract of all HSDB Metabolites/Metabolism entries as is from JSON file), plus an updated S68_HSDBTPS_StructInfoOnly.csv with one new structure and renamed to include S68, plus the first draft of the Transformations table. 28 May 2020: added InChIKey and DIXSID files. 11 June 2020: added updated Transformations and Structure files to contain new CIDs and resulting reactions from new PubChem registrations. Dec 23, 2022: first dataset from Emma Palm added, using her TP curation app. DTXSID file dropped. 23 Mar 2023: added Biosystem and Enzyme columns, filling in biosystem where appropriate. 24 Mar 2023: new azo dye reactions from Emma Palm added. 1 Apr 2023: more azo dye reactions from Emma Palm. 4 Apr 2023: added new CIDs. 27 June 2023: added many new substances, including new CIDs. 28 June 2023 added transformations, 30 June 2023 added new CIDs. 11 July added missing CIDs to transformations table. 18 Nov 2023: added new reactions from Jolly Komolo (no new CIDs). 1 Dec 2023: new reactions from Marie, incl. two new CIDs. 19 Dec 2023: new reactions from Marie, incl. 1 new CID, updated CIDs from Dec 1. 29 April 2024: new reactions from Marie, CID updated. 16 July 2024: added reactions from Olga. 26 July 2024: added BPA=>MBP.
description: NOTE: Work in progress! Files and formats are being actively developed with PubChem and are subject to change
DOI: 10.5281/zenodo.13235297
title: S68 | HSDBTPS | Transformation Products Extracted from HSDB Content in PubChem

description: This is the collection associated with list S68 HSDBTPS Transformation Products Extracted from HSDB Content in PubChem on the NORMAN Suspect List Exchange.

https://www.norman-network.com/nds/SLE/

HSDBTPS is a list of metabolites / transformation products extracted from the "Metabolites/Metabolism" section from HSDB (Hazardous Substance Data Bank) in PubChem (https://pubchem.ncbi.nlm.nih.gov/source/11933). Dataset DOI: 10.5281/zenodo.3827487.

Entries automatically extracted from HSDB are manually validated to remove mismatching CIDs, and add additional CIDs not captured using the descriptions provided. Files are created with a default to not import any data until this has been checked. Please report any mismatches, despite best efforts it is possible that errors are present, all files are under version control so that entries can be corrected/updated/enhanced over time and recommitted.

Recent uploads (2022 and later) are handled with ShinyTPs (code + article from Palm et al 2023 DOI:10.1021/acs.estlett.3c00537). The original code associated with this deposit is located here. 

Updates:

16 May 2020: Added the source file (extract of all HSDB Metabolites/Metabolism entries as is from JSON file), plus an updated S68_HSDBTPS_StructInfoOnly.csv with one new structure and renamed to include S68, plus the first draft of the Transformations table. 28 May 2020: added InChIKey and DIXSID files. 11 June 2020: added updated Transformations and Structure files to contain new CIDs and resulting reactions from new PubChem registrations. Dec 23, 2022: first dataset from Emma Palm added, using her TP curation app. DTXSID file dropped. 23 Mar 2023: added Biosystem and Enzyme columns, filling in biosystem where appropriate. 24 Mar 2023: new azo dye reactions from Emma Palm added. 1 Apr 2023: more azo dye reactions from Emma Palm. 4 Apr 2023: added new CIDs. 27 June 2023: added many new substances, including new CIDs. 28 June 2023 added transformations, 30 June 2023 added new CIDs. 11 July added missing CIDs to transformations table. 18 Nov 2023: added new reactions from Jolly Komolo (no new CIDs). 1 Dec 2023: new reactions from Marie, incl. two new CIDs. 19 Dec 2023: new reactions from Marie, incl. 1 new CID, updated CIDs from Dec 1. 29 April 2024: new reactions from Marie, CID updated. 16 July 2024: added reactions from Olga. 26 July 2024: added BPA=>MBP. 6 Aug 2024: adjusted many triazine names, added one new reaction. 
description: NOTE: Work in progress! Files and formats are being actively developed with PubChem and are subject to change
DOI: 10.5281/zenodo.14231992
title: S68 | HSDBTPS | Transformation Products Extracted from HSDB Content in PubChem

description: This is the collection associated with list S68 HSDBTPS Transformation Products Extracted from HSDB Content in PubChem on the NORMAN Suspect List Exchange.

https://www.norman-network.com/nds/SLE/

HSDBTPS is a list of metabolites / transformation products extracted from the "Metabolites/Metabolism" section from HSDB (Hazardous Substance Data Bank) in PubChem (https://pubchem.ncbi.nlm.nih.gov/source/11933). Dataset DOI: 10.5281/zenodo.3827487.

Entries automatically extracted from HSDB are manually validated to remove mismatching CIDs, and add additional CIDs not captured using the descriptions provided. Files are created with a default to not import any data until this has been checked. Please report any mismatches, despite best efforts it is possible that errors are present, all files are under version control so that entries can be corrected/updated/enhanced over time and recommitted.

Recent uploads (2022 and later) are handled with ShinyTPs (code + article from Palm et al 2023 DOI:10.1021/acs.estlett.3c00537). The original code associated with this deposit is located here. 

Updates:

16 May 2020: Added the source file (extract of all HSDB Metabolites/Metabolism entries as is from JSON file), plus an updated S68_HSDBTPS_StructInfoOnly.csv with one new structure and renamed to include S68, plus the first draft of the Transformations table. 28 May 2020: added InChIKey and DIXSID files. 11 June 2020: added updated Transformations and Structure files to contain new CIDs and resulting reactions from new PubChem registrations. Dec 23, 2022: first dataset from Emma Palm added, using her TP curation app. DTXSID file dropped. 23 Mar 2023: added Biosystem and Enzyme columns, filling in biosystem where appropriate. 24 Mar 2023: new azo dye reactions from Emma Palm added. 1 Apr 2023: more azo dye reactions from Emma Palm. 4 Apr 2023: added new CIDs. 27 June 2023: added many new substances, including new CIDs. 28 June 2023 added transformations, 30 June 2023 added new CIDs. 11 July added missing CIDs to transformations table. 18 Nov 2023: added new reactions from Jolly Komolo (no new CIDs). 1 Dec 2023: new reactions from Marie, incl. two new CIDs. 19 Dec 2023: new reactions from Marie, incl. 1 new CID, updated CIDs from Dec 1. 29 April 2024: new reactions from Marie, CID updated. 16 July 2024: added reactions from Olga. 26 July 2024: added BPA=>MBP. 6 Aug 2024: adjusted many triazine names, added one new reaction. 27 Nov 2024: added Griseofulvin reactions. 
description: NOTE: Work in progress! Files and formats are being actively developed with PubChem and are subject to change
DOI: 10.5281/zenodo.14836807
title: S68 | HSDBTPS | Transformation Products Extracted from HSDB Content in PubChem

description: This is the collection associated with list S68 HSDBTPS Transformation Products Extracted from HSDB Content in PubChem on the NORMAN Suspect List Exchange.

https://www.norman-network.com/nds/SLE/

HSDBTPS is a list of metabolites / transformation products extracted from the "Metabolites/Metabolism" section from HSDB (Hazardous Substance Data Bank) in PubChem (https://pubchem.ncbi.nlm.nih.gov/source/11933). Dataset DOI: 10.5281/zenodo.3827487.

Entries automatically extracted from HSDB are manually validated to remove mismatching CIDs, and add additional CIDs not captured using the descriptions provided. Files are created with a default to not import any data until this has been checked. Please report any mismatches, despite best efforts it is possible that errors are present, all files are under version control so that entries can be corrected/updated/enhanced over time and recommitted.

Recent uploads (2022 and later) are handled with ShinyTPs (code + article from Palm et al 2023 DOI:10.1021/acs.estlett.3c00537). The original code associated with this deposit is located here. 

Updates:

16 May 2020: Added the source file (extract of all HSDB Metabolites/Metabolism entries as is from JSON file), plus an updated S68_HSDBTPS_StructInfoOnly.csv with one new structure and renamed to include S68, plus the first draft of the Transformations table. 28 May 2020: added InChIKey and DIXSID files. 11 June 2020: added updated Transformations and Structure files to contain new CIDs and resulting reactions from new PubChem registrations. Dec 23, 2022: first dataset from Emma Palm added, using her TP curation app. DTXSID file dropped. 23 Mar 2023: added Biosystem and Enzyme columns, filling in biosystem where appropriate. 24 Mar 2023: new azo dye reactions from Emma Palm added. 1 Apr 2023: more azo dye reactions from Emma Palm. 4 Apr 2023: added new CIDs. 27 June 2023: added many new substances, including new CIDs. 28 June 2023 added transformations, 30 June 2023 added new CIDs. 11 July added missing CIDs to transformations table. 18 Nov 2023: added new reactions from Jolly Komolo (no new CIDs). 1 Dec 2023: new reactions from Marie, incl. two new CIDs. 19 Dec 2023: new reactions from Marie, incl. 1 new CID, updated CIDs from Dec 1. 29 April 2024: new reactions from Marie, CID updated. 16 July 2024: added reactions from Olga. 26 July 2024: added BPA=>MBP. 6 Aug 2024: adjusted many triazine names, added one new reaction. 27 Nov 2024: added Griseofulvin reactions. 8 Feb 2025: added Sertraline TP. 
description: NOTE: Work in progress! Files and formats are being actively developed with PubChem and are subject to change
DOI: 10.5281/zenodo.3827488
title: S68 | HSDBTPS | Transformation Products Extracted from HSDB Content in PubChem

description: This is the collection associated with list S68 HSDBTPS Transformation Products Extracted from HSDB Content in PubChem on the NORMAN Suspect List Exchange. https://www.norman-network.com/nds/SLE/ HSDBTPS is a list of metabolites / transformation products extracted from the "Metabolites/Metabolism" section from HSDB (Hazardous Substance Data Bank) in PubChem (https://pubchem.ncbi.nlm.nih.gov/source/11933). Dataset DOI: 10.5281/zenodo.3827487.
description: NOTE: Work in progress! Initial dataset contains structures only for deposition to PubChem
DOI: 10.5281/zenodo.3830987
title: S68 | HSDBTPS | Transformation Products Extracted from HSDB Content in PubChem

description: This is the collection associated with list S68 HSDBTPS Transformation Products Extracted from HSDB Content in PubChem on the NORMAN Suspect List Exchange. https://www.norman-network.com/nds/SLE/ HSDBTPS is a list of metabolites / transformation products extracted from the "Metabolites/Metabolism" section from HSDB (Hazardous Substance Data Bank) in PubChem (https://pubchem.ncbi.nlm.nih.gov/source/11933). Dataset DOI: 10.5281/zenodo.3827487. Entries automatically extracted from HSDB are manually validated to remove mismatching CIDs, and add additional CIDs not captured using the descriptions provided. Files are created with a default to not import any data until this has been checked. Please report any mismatches, despite best efforts it is possible that errors are present, all files are under version control so that entries can be corrected/updated/enhanced over time and recommitted. Code associated with this deposit is located here: https://git-r3lab.uni.lu/eci/pubchem/-/tree/master/annotations/tps/ Updates: 16 May 2020: Added the source file (extract of all HSDB Metabolites/Metabolism entries as is from JSON file), plus an updated S68_HSDBTPS_StructInfoOnly.csv with one new structure and renamed to include S68, plus the first draft of the Transformations table.
description: NOTE: Work in progress! Files and formats are being actively developed with PubChem and are subject to change
DOI: 10.5281/zenodo.3862861
title: S68 | HSDBTPS | Transformation Products Extracted from HSDB Content in PubChem

description: This is the collection associated with list S68 HSDBTPS Transformation Products Extracted from HSDB Content in PubChem on the NORMAN Suspect List Exchange. https://www.norman-network.com/nds/SLE/ HSDBTPS is a list of metabolites / transformation products extracted from the "Metabolites/Metabolism" section from HSDB (Hazardous Substance Data Bank) in PubChem (https://pubchem.ncbi.nlm.nih.gov/source/11933). Dataset DOI: 10.5281/zenodo.3827487. Entries automatically extracted from HSDB are manually validated to remove mismatching CIDs, and add additional CIDs not captured using the descriptions provided. Files are created with a default to not import any data until this has been checked. Please report any mismatches, despite best efforts it is possible that errors are present, all files are under version control so that entries can be corrected/updated/enhanced over time and recommitted. Code associated with this deposit is located here: https://git-r3lab.uni.lu/eci/pubchem/-/tree/master/annotations/tps/ Updates: 16 May 2020: Added the source file (extract of all HSDB Metabolites/Metabolism entries as is from JSON file), plus an updated S68_HSDBTPS_StructInfoOnly.csv with one new structure and renamed to include S68, plus the first draft of the Transformations table. 28 May 2020: added InChIKey and DIXSID files.
description: NOTE: Work in progress! Files and formats are being actively developed with PubChem and are subject to change
DOI: 10.5281/zenodo.3890392
title: S68 | HSDBTPS | Transformation Products Extracted from HSDB Content in PubChem

description: This is the collection associated with list S68 HSDBTPS Transformation Products Extracted from HSDB Content in PubChem on the NORMAN Suspect List Exchange. https://www.norman-network.com/nds/SLE/ HSDBTPS is a list of metabolites / transformation products extracted from the "Metabolites/Metabolism" section from HSDB (Hazardous Substance Data Bank) in PubChem (https://pubchem.ncbi.nlm.nih.gov/source/11933). Dataset DOI: 10.5281/zenodo.3827487. Entries automatically extracted from HSDB are manually validated to remove mismatching CIDs, and add additional CIDs not captured using the descriptions provided. Files are created with a default to not import any data until this has been checked. Please report any mismatches, despite best efforts it is possible that errors are present, all files are under version control so that entries can be corrected/updated/enhanced over time and recommitted. Code associated with this deposit is located here: https://git-r3lab.uni.lu/eci/pubchem/-/tree/master/annotations/tps/ Updates: 16 May 2020: Added the source file (extract of all HSDB Metabolites/Metabolism entries as is from JSON file), plus an updated S68_HSDBTPS_StructInfoOnly.csv with one new structure and renamed to include S68, plus the first draft of the Transformations table. 28 May 2020: added InChIKey and DIXSID files. 11 June 2020: added updated Transformations and Structure files to contain new CIDs and resulting reactions from new PubChem registrations.
description: NOTE: Work in progress! Files and formats are being actively developed with PubChem and are subject to change
DOI: 10.5281/zenodo.7476224
title: S68 | HSDBTPS | Transformation Products Extracted from HSDB Content in PubChem

description: This is the collection associated with list S68 HSDBTPS Transformation Products Extracted from HSDB Content in PubChem on the NORMAN Suspect List Exchange. https://www.norman-network.com/nds/SLE/ HSDBTPS is a list of metabolites / transformation products extracted from the "Metabolites/Metabolism" section from HSDB (Hazardous Substance Data Bank) in PubChem (https://pubchem.ncbi.nlm.nih.gov/source/11933). Dataset DOI: 10.5281/zenodo.3827487. Entries automatically extracted from HSDB are manually validated to remove mismatching CIDs, and add additional CIDs not captured using the descriptions provided. Files are created with a default to not import any data until this has been checked. Please report any mismatches, despite best efforts it is possible that errors are present, all files are under version control so that entries can be corrected/updated/enhanced over time and recommitted. Code associated with this deposit is located here: https://git-r3lab.uni.lu/eci/pubchem/-/tree/master/annotations/tps/ Updates: 16 May 2020: Added the source file (extract of all HSDB Metabolites/Metabolism entries as is from JSON file), plus an updated S68_HSDBTPS_StructInfoOnly.csv with one new structure and renamed to include S68, plus the first draft of the Transformations table. 28 May 2020: added InChIKey and DIXSID files. 11 June 2020: added updated Transformations and Structure files to contain new CIDs and resulting reactions from new PubChem registrations. Dec 23, 2022: first dataset from Emma Palm added, using her TP curation app. DTXSID file dropped.
description: NOTE: Work in progress! Files and formats are being actively developed with PubChem and are subject to change
DOI: 10.5281/zenodo.7764111
title: S68 | HSDBTPS | Transformation Products Extracted from HSDB Content in PubChem

description: This is the collection associated with list S68 HSDBTPS Transformation Products Extracted from HSDB Content in PubChem on the NORMAN Suspect List Exchange. https://www.norman-network.com/nds/SLE/ HSDBTPS is a list of metabolites / transformation products extracted from the "Metabolites/Metabolism" section from HSDB (Hazardous Substance Data Bank) in PubChem (https://pubchem.ncbi.nlm.nih.gov/source/11933). Dataset DOI: 10.5281/zenodo.3827487. Entries automatically extracted from HSDB are manually validated to remove mismatching CIDs, and add additional CIDs not captured using the descriptions provided. Files are created with a default to not import any data until this has been checked. Please report any mismatches, despite best efforts it is possible that errors are present, all files are under version control so that entries can be corrected/updated/enhanced over time and recommitted. Code associated with this deposit is located here: https://git-r3lab.uni.lu/eci/pubchem/-/tree/master/annotations/tps/ Updates: 16 May 2020: Added the source file (extract of all HSDB Metabolites/Metabolism entries as is from JSON file), plus an updated S68_HSDBTPS_StructInfoOnly.csv with one new structure and renamed to include S68, plus the first draft of the Transformations table. 28 May 2020: added InChIKey and DIXSID files. 11 June 2020: added updated Transformations and Structure files to contain new CIDs and resulting reactions from new PubChem registrations. Dec 23, 2022: first dataset from Emma Palm added, using her TP curation app. DTXSID file dropped. 23 Mar 2023: added Biosystem and Enzyme columns, filling in biosystem where appropriate.
description: NOTE: Work in progress! Files and formats are being actively developed with PubChem and are subject to change
DOI: 10.5281/zenodo.7767554
title: S68 | HSDBTPS | Transformation Products Extracted from HSDB Content in PubChem

description: This is the collection associated with list S68 HSDBTPS Transformation Products Extracted from HSDB Content in PubChem on the NORMAN Suspect List Exchange. https://www.norman-network.com/nds/SLE/ HSDBTPS is a list of metabolites / transformation products extracted from the "Metabolites/Metabolism" section from HSDB (Hazardous Substance Data Bank) in PubChem (https://pubchem.ncbi.nlm.nih.gov/source/11933). Dataset DOI: 10.5281/zenodo.3827487. Entries automatically extracted from HSDB are manually validated to remove mismatching CIDs, and add additional CIDs not captured using the descriptions provided. Files are created with a default to not import any data until this has been checked. Please report any mismatches, despite best efforts it is possible that errors are present, all files are under version control so that entries can be corrected/updated/enhanced over time and recommitted. Code associated with this deposit is located here: https://git-r3lab.uni.lu/eci/pubchem/-/tree/master/annotations/tps/ Updates: 16 May 2020: Added the source file (extract of all HSDB Metabolites/Metabolism entries as is from JSON file), plus an updated S68_HSDBTPS_StructInfoOnly.csv with one new structure and renamed to include S68, plus the first draft of the Transformations table. 28 May 2020: added InChIKey and DIXSID files. 11 June 2020: added updated Transformations and Structure files to contain new CIDs and resulting reactions from new PubChem registrations. Dec 23, 2022: first dataset from Emma Palm added, using her TP curation app. DTXSID file dropped. 23 Mar 2023: added Biosystem and Enzyme columns, filling in biosystem where appropriate. 24 Mar 2023: new azo dye reactions from Emma Palm added.
description: NOTE: Work in progress! Files and formats are being actively developed with PubChem and are subject to change
DOI: 10.5281/zenodo.7791014
title: S68 | HSDBTPS | Transformation Products Extracted from HSDB Content in PubChem

description: This is the collection associated with list S68 HSDBTPS Transformation Products Extracted from HSDB Content in PubChem on the NORMAN Suspect List Exchange. https://www.norman-network.com/nds/SLE/ HSDBTPS is a list of metabolites / transformation products extracted from the "Metabolites/Metabolism" section from HSDB (Hazardous Substance Data Bank) in PubChem (https://pubchem.ncbi.nlm.nih.gov/source/11933). Dataset DOI: 10.5281/zenodo.3827487. Entries automatically extracted from HSDB are manually validated to remove mismatching CIDs, and add additional CIDs not captured using the descriptions provided. Files are created with a default to not import any data until this has been checked. Please report any mismatches, despite best efforts it is possible that errors are present, all files are under version control so that entries can be corrected/updated/enhanced over time and recommitted. Code associated with this deposit is located here: https://git-r3lab.uni.lu/eci/pubchem/-/tree/master/annotations/tps/ Updates: 16 May 2020: Added the source file (extract of all HSDB Metabolites/Metabolism entries as is from JSON file), plus an updated S68_HSDBTPS_StructInfoOnly.csv with one new structure and renamed to include S68, plus the first draft of the Transformations table. 28 May 2020: added InChIKey and DIXSID files. 11 June 2020: added updated Transformations and Structure files to contain new CIDs and resulting reactions from new PubChem registrations. Dec 23, 2022: first dataset from Emma Palm added, using her TP curation app. DTXSID file dropped. 23 Mar 2023: added Biosystem and Enzyme columns, filling in biosystem where appropriate. 24 Mar 2023: new azo dye reactions from Emma Palm added. 1 Apr 2023: more azo dye reactions from Emma Palm.
description: NOTE: Work in progress! Files and formats are being actively developed with PubChem and are subject to change