Updated S65 and added S115

Thanks to Peter Oswald for contributing / curating!

deposition/NORMAN_SLE_classification.txt

@@ -64,7 +64,7 @@ https://zenodo.org/records/3549477/files/UJICCSLIB_InChIKeys_21112019.txt	S61 |
 https://zenodo.org/records/3634963/files/NORMANEWS2_InChIKeys.txt	S62 | NORMANEWS2 | NormaNEWS2: Retrospective Screening of New Emerging Contaminants	"List of suspects provided by many contributors to NormaNEWS2, the second round of retrospective screening for emerging environmental contaminants via the NORMAN Early Warning System, collated by Kevin Thomas and colleagues at UQ. Dataset DOI: 10.5281/zenodo.3634963"	https://doi.org/10.5281/zenodo.3634963	Prio|Expt|Lit	yes	med	"Contains comments and fragment information, some literature references. High profile activity"
 https://zenodo.org/records/3637630/files/S63_UBADWGW_Nov2019_InChIKeys.txt	S63 | UBADWGW | Substances Detected in Drinking (DW) or Groundwater (GW)	"A list of REACH registered substances (Lists 5-7) detected in drinking (DW) or groundwater (GW) that do not meet PMT criteria, from the German Environmental Agency (UBA). Derived from a research project by Norwegian Geotechnical Institute (NGI). This couples with S36 UBAPMT (Lists 1-4) in the updated version provided by Hans Peter Arp, details in the technical note UBA Report 126/2019. Dataset DOI: 10.5281/zenodo.3637629"	https://doi.org/10.5281/zenodo.3637630	Water|Reg|Expt	yes	med-high	"PMT data, classifications, related to other lists contact to collaborator"
 https://zenodo.org/records/3695174/files/S64_NaToxAq_InChIKeys_03032020.txt	S64 | NATOXAQ | NaToxAq: Natural Toxins and Drinking Water Quality - From Source to Tap	"NaToxAq (https://natoxaq.ku.dk) is a European Training Network (ETN) funded by the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No 722493, to produce knowledge about natural toxins in aquatic environments. This is a list of all NaToxAq chemicals registered in MassBank within the project, provided by Tobias Schulze, UFZ. Dataset DOI: 10.5281/zenodo.3695174"	https://doi.org/10.5281/zenodo.3695174	Water|Toxins|NP	no	low	Structures only
-https://zenodo.org/records/3753372/files/S65_UoA_GCHRMSTargets_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/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
@@ -113,3 +113,4 @@ https://zenodo.org/records/8417075/files/PMTPFAS_InChIKey.txt	S111 | PMTPFAS | F
 https://zenodo.org/records/10551195/files/S112_FCCMIGEX_InChiKey.txt	S112 | FCCMIGEX | List of Migrating & Extractable Food Contact Chemicals (FCCmigex) by FPF	"List of migrating and extractable food contact chemicals (FCCmigex) systematically compiled as a database using information from over 1300 studies under the ongoing Food Contact Chemicals and Human Health (FCCH) Project led by the Food Packaging Forum. A peer-reviewed, open-access article (Geueke et al. 2023, DOI: https://doi.org/10.1080/10408398.2022.2067828) contains detailed information about compilation of the FCCmigex database which includes more than 4,000 food contact chemicals and over 24,000 database entries, browseable at https://www.foodpackagingforum.org/fccmigex. The list was kindly provided by Birgit Geueke & Lindsey Parkinson (Food Packaging Forum Foundation, Zurich, Switzerland). Dataset DOI: 10.5281/zenodo.10551194"	https://doi.org/10.5281/zenodo.10551194	Food	no	med	
 https://zenodo.org/records/10501044/files/SWISSPHARMA24_InChIKeys.txt	S113 | SWISSPHARMA24 | 2024 Swiss Pharmaceutical List with Metabolites	"A list of 268 pharmaceuticals compiled based on Swiss use data, complemented with 1546 metabolites based on literature search. Provided by Corina Meyer, Eawag, Switzerland. Dataset DOI: 10.5281/zenodo.10501043"	https://doi.org/10.5281/zenodo.10501043	Pharma|TPs	yes	med	lots of TPs
 https://zenodo.org/records/10611137/files/S114_SLUAMTPS_InChIKeys.txt	S114 | SLUAMTPS | Antimicrobial Transformation Products from SLU	"A list of 3500 antimicrobial transformation products (TPs) based on a current list of registered antibiotics, several prediction mechanisms and the Loeffler et al. 2023 review findings (DOI:10.1021/acs.est.2c09854). Contributed by Paul Loeffler, SLU. Dataset DOI: 10.5281/zenodo.10611136"	https://doi.org/10.5281/zenodo.10611136	Pest|TPs	yes	med	lots of TPs
+https://zenodo.org/records/10695960/files/S115_EIEQSDWLGC_InChIKey.txt	S115 | EIEQSDWLGC | EQS Directive and Watch List for GC from Environmental Institute	"A list of 119 GC amenable compounds from the EQS Directive (2013/39/EU) and its proposed update (COM(2022) 540 final), including those listed in the last two versions of the Watch List (CID (EU) 2022/1307 and the proposal of the 5th Watch List as of January 2024). Kindly provided by Peter Oswald, EI. Dataset DOI: 10.5281/zenodo.10695959"	https://doi.org/10.5281/zenodo.10695959	Prio|GC	no	low	

deposition/NORMAN_SLE_mappings.txt

@@ -66,7 +66,7 @@ https://zenodo.org/records/3966751/files/TableS1_CCS_RT_mz_DB_IUPA_charge.csv	S6
 https://zenodo.org/records/3634963/files/NORMANEWS2_Final.csv	S62_NORMANEWS2	S62.0.1.0	3-Feb-20	10.5281/zenodo.3634963	https://www.norman-network.com/nds/SLE/		SMILES	InChIKey		Name|ShortName|CAS			TRUE	
 https://zenodo.org/records/3637630/files/S63_UBADWGW_Nov2019.csv	S63_UBADWGW	S63.0.1.0	4-Feb-20	10.5281/zenodo.3637630	https://www.norman-network.com/nds/SLE/		SMILES_Largest_Fragment_Open_Babel	InChIKey_largestFragment		REACH_EC_List_Number|CAS_Number|Name		UBA Report 126/2019	FALSE	
 https://zenodo.org/records/3695174/files/S64_NaToxAq_natural_toxins_in_MassBank.csv	S64_NATOXAQ	S64.0.1.0	3-Mar-20	10.5281/zenodo.3695174	https://www.norman-network.com/nds/SLE/		SMILES	InChIKey		NAME|CAS_RN	https://natoxaq.ku.dk/		TRUE	
-https://zenodo.org/records/3753372/files/UoAthens_GC-HRMS_TargetList.csv	S65_UATHTARGETSGC	S65.0.1.0	15-Apr-20	10.5281/zenodo.3753372	https://www.norman-network.com/nds/SLE/		SMILES	StdInChIKey		Name|CAS			FALSE	
+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	
@@ -115,4 +115,5 @@ https://zenodo.org/records/8417075/files/PMTPFAS.csv	S111_PMTPFAS	S111.0.1.0	7-O
 https://zenodo.org/records/10551195/files/S112_FCCMIGEX.csv	S112_FCCMIGEX	S112.0.1.0	22-Jan-24	10.5281/zenodo.10551194	https://www.norman-network.com/nds/SLE/		SMILES	InChIKey	InChI	Common_Name|Preferred_Name|CAS		10.1080/10408398.2022.2067828	TRUE	
 https://zenodo.org/records/10501044/files/S113_SWISSPHARMA24.csv	S113_SWISSPHARMA24	S113.0.1.0	13-Jan-24	10.5281/zenodo.10501043	https://www.norman-network.com/nds/SLE/		SMILES	InChIKey	InChI	CompoundName|CASRN			TRUE	
 https://zenodo.org/records/10611137/files/S114_SLUAMTPS_substance.csv	S114_SLUAMTPS	S114.0.1.0	2-Feb-24	10.5281/zenodo.10611136	https://www.norman-network.com/nds/SLE/		SMILES	InChIKey	InChI	IUPAC_Name		10.1021/acs.est.2c09854	FALSE	
+https://zenodo.org/records/10695960/files/S115_EIEQSDWLGC.csv	S115_EIEQSDWLGC	S115.0.1.0	23-Feb-24	10.5281/zenodo.10695959	https://www.norman-network.com/nds/SLE/		SMILES	InChIKey	InChI	Substance name|IUPAC_Name			FALSE	
 https://zenodo.org/records/10510477/files/susdat_2024-01-12-082351_ed.csv	S0_SUSDAT	S0.0.5.1	14-Jan-24	10.5281/zenodo.2664077	https://www.norman-network.com/nds/SLE/	Norman_SusDat_ID	SMILES	StdInChIKey		Norman_SusDat_ID			TRUE	"adding NORMAN_SusDat_ID as requested by collaborator, correct SMILES, IK fields verified by Nikiforos. Omitted Name or other cols to avoid issues"