Updated S116 mappings

deposition/NORMAN_SLE_classification.txt

@@ -114,4 +114,4 @@ https://zenodo.org/records/10551195/files/S112_FCCMIGEX_InChiKey.txt	S112 | FCCM
 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	
-https://zenodo.org/records/10932896/files/S116_REFCCS_InChIKeys.txt	S116 | REFCCS | Collision Cross Section (CCS) Values from Literature	"This dataset is an entry point for users to contribute collision cross section values from the literature for addition to the NORMAN SLE, SusDat and the PubChem Collision Cross Section annotations. Dataset DOI: 10.5281/zenodo.10932895"	https://zenodo.org/doi/10.5281/zenodo.10932895	CCS	yes	high	
+https://zenodo.org/records/10939882/files/S116_REFCCS_InChIKeys.txt	S116 | REFCCS | Collision Cross Section (CCS) Values from Literature	"This dataset is an entry point for users to contribute collision cross section values from the literature for addition to the NORMAN SLE, SusDat and the PubChem Collision Cross Section annotations. Dataset DOI: 10.5281/zenodo.10932895"	https://zenodo.org/doi/10.5281/zenodo.10932895	CCS	yes	high	

deposition/NORMAN_SLE_mappings.txt

@@ -116,5 +116,5 @@ https://zenodo.org/records/10551195/files/S112_FCCMIGEX.csv	S112_FCCMIGEX	S112.0
 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/10932896/files/S116_REFCCS_substance.csv	S116_REFCCS	S116.0.1.0	5-Apr-24	10.5281/zenodo.10932895	https://www.norman-network.com/nds/SLE/		SMILES	InChIKex	InChI	Name|Synonym		10.1021/acs.analchem.3c03039	TRUE	
+https://zenodo.org/records/10939882/files/S116_REFCCS_substance.csv	S116_REFCCS	S116.0.1.1	8-Apr-24	10.5281/zenodo.10932895	https://www.norman-network.com/nds/SLE/		SMILES	InChIKex	InChI	Name|Synonym		10.1021/acs.analchem.3c03039	TRUE	
 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"