Updated S68 mappings

...with new reactions

deposition/NORMAN_SLE_classification.txt

@@ -67,7 +67,7 @@ https://zenodo.org/records/3695174/files/S64_NaToxAq_InChIKeys_03032020.txt	S64
 https://zenodo.org/records/10697936/files/S65_UoAGCHRMSTargetList_InChIKeys.txt	S65 | UATHTARGETSGC | University of Athens GC-HRMS Target List	A list of targets (reference standards) for gas chromatography-atmospheric pressure chemical ionisation-high resolution mass spectrometry (GC-APCI-HRMS) from the University of Athens. Provided by the research group of Prof. Nikolaos Thomaidis. Dataset DOI: 10.5281/zenodo.3753372	https://doi.org/10.5281/zenodo.3753372	Stds	GC	low	Structures only
 https://zenodo.org/records/10628455/files/EawagTPandParents_InChIKeys.txt	S66 | EAWAGTPS | Parent-Transformation Product Pairs from Eawag	"Parent-Transformation Product Pairs of various micropollutants from Eawag: Swiss Federal Institute for Aquatic Science and Technology (https://www.eawag.ch/en/), described in Schollee et al 2017 DOI:10.1007/s13361-017-1797-6. Dataset DOI: 10.5281/zenodo.3754448"	https://doi.org/10.5281/zenodo.3754448	TPs	yes	done	Done
 https://zenodo.org/records/3779849/files/TBUTYLPHENOLS_InChIKeys.txt	S67 | TBUTYLPHENOLS | List of tert-butyl phenols from KEMI	"A list of tert-butyl phenols from KEMI (Swedish Chemicals Agency), partner list to BISPHENOLS. Includes exposure score. Dataset DOI: 10.5281/zenodo.3779848"	https://doi.org/10.5281/zenodo.3779849	Plastics|Exposure	no	low	Structures and exposure scores
-https://zenodo.org/records/10405484/files/S68_HSDBTPS_InChIKeys.txt	S68 | HSDBTPS | Transformation Products Extracted from HSDB Content in PubChem	"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"	https://doi.org/10.5281/zenodo.3827487	TPs	coming	done	Done
+https://zenodo.org/records/11088756/files/S68_HSDBTPS_InChIKeys.txt	S68 | HSDBTPS | Transformation Products Extracted from HSDB Content in PubChem	"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"	https://doi.org/10.5281/zenodo.3827487	TPs	coming	done	Done
 https://zenodo.org/records/5145471/files/S69_LUXPEST_InChIKeys.txt	S69 | LUXPEST | Pesticide Screening List for Luxembourg	"A pesticide screening list for Luxembourg, compiled from multiple sources by Jessy Krier, uni.lu. Dataset DOI: 10.5281/zenodo.3862688"	https://doi.org/10.5281/zenodo.3862688	Pest|Reg	yes	done	Done
 https://zenodo.org/records/3894828/files/S70_EISUSGCEIMS_InChIKeys.txt	S70 | EISUSGCEIMS | Environmental Institute GC-EI-MS suspect list	"GC-EI-MS suspect list of Environmental Institute. Provided by Peter Oswald, Nikiforos Alygizakis, Martina Oswaldova, Jaroslav Slobodnik. Dataset DOI: 10.5281/zenodo.3894827"	https://doi.org/10.5281/zenodo.3894827	Method	no	low	Structures only
 https://zenodo.org/records/7305138/files/HBM4EU_CECscreen_DB_InChIKeys_v3.1.txt	S71 | CECSCREEN | HBM4EU CECscreen: Screening List for Chemicals of Emerging Concern	"HBM4EU CECscreen is a suspect screening list for Chemicals of Emerging Concern (CECs) plus metadata and predicted Phase 1 metabolites; this list contains the CECs only. CECScreen is part of the HBM4EU project (coord. UBA) > WP16 ""emerging chemicals"" (lead INRA, JP Antignac/L Debrauwer) > Task 16.1 (lead IRAS, J Vlanderen / R Vermeulen) > Main contributor (J Meijer) > Involved Partners (M Lamoree, T Hamers, S Hutinet, A, Covaci, C Huber, M Krauss, DI Walker, EL Schymanski). Further details in Meijer et al (2021) DOI: 10.1016/j.envint.2021.106511. Dataset DOI: 10.5281/zenodo.3956586"	https://doi.org/10.5281/zenodo.3956586	HBM	yes	med	Related data in multiple files

deposition/NORMAN_SLE_mappings.txt

@@ -69,7 +69,7 @@ https://zenodo.org/records/3695174/files/S64_NaToxAq_natural_toxins_in_MassBank.
 https://zenodo.org/records/10697936/files/S65_UoAGCHRMSTargetList.csv	S65_UATHTARGETSGC	S65.0.1.1	23-Feb-24	10.5281/zenodo.3753372	https://www.norman-network.com/nds/SLE/		SMILES	StdInChIKey		Name|CAS_Registry_Number			TRUE	
 https://zenodo.org/records/10628455/files/EawagTPandParents.csv	S66_EAWAGTPS	S66.0.1.4	7-Feb-24	10.5281/zenodo.3754448	https://www.norman-network.com/nds/SLE/		SMILES	InChIKey		Name|Synonym1|Synonym2|Abbr_Synonym		10.1007/s13361-017-1797-6	TRUE	
 https://zenodo.org/records/3779849/files/TBUTYLPHENOLS_May2020.csv	S67_TBUTYLPHENOLS	S67.0.1.0	1-May-20	10.5281/zenodo.3779849	https://www.norman-network.com/nds/SLE/		SMILES	INCHIKEY		PREFERRED_NAME|IUPAC_NAME|CASRN			FALSE	
-https://zenodo.org/records/10405484/files/S68_HSDBTPS_StructureInfoOnly.csv	S68_HSDBTPS	S68.0.8.0	19-Dec-23	10.5281/zenodo.3827487	https://www.norman-network.com/nds/SLE/		SMILES	InChIKey		Name|Synonym|Synonym2			TRUE	
+https://zenodo.org/records/11088756/files/S68_HSDBTPS_StructureInfoOnly.csv	S68_HSDBTPS	S68.0.9.0	29-Apr-24	10.5281/zenodo.3827487	https://www.norman-network.com/nds/SLE/		SMILES	InChIKey		Name|Synonym|Synonym2			TRUE	
 https://zenodo.org/records/5145471/files/S69_LUXPEST.csv	S69_LUXPEST	S69.0.1.1	29-Jul-21	10.5281/zenodo.3862688	https://www.norman-network.com/nds/SLE/		SMILES	InChIKey		Name|CASRN			TRUE	
 https://zenodo.org/records/3894828/files/S70_EISUSGCEIMS.csv	S70_EISUSGCEIMS	S70.0.1.0	15-Jun-20	10.5281/zenodo.3894827	https://www.norman-network.com/nds/SLE/		SMILES	StdInChIKey		Name|CAS			FALSE	
 https://zenodo.org/records/7305138/files/HBM4EU_CECscreen_DB_v3.1.csv	S71_CECSCREEN	S71.0.1.2	8-Nov-22	10.5281/zenodo.3956586	https://www.norman-network.com/nds/SLE/		source_SMILES			CompoundName_main|CAS_main		10.1016/j.envint.2021.106511	FALSE