Column name	Variable type	Description
[M+acetate]-	Numeric	Mass of the acetate adduct + monoisotopic mass of a compound
[M+H]+	Numeric	Mass of the protonated form of a compound
[M+Na]+	Numeric	Mass of the sodium adduct + monoisotopic mass of a compound
[M+NH4]+	Numeric	Mass of the ammonium adduct + monisotopic mass of a compound
[M-H]-	Numeric	Mass of the deprotonated form of a compound
Canonical_SMILES_MSr	Character	Canonicalized MS-ready SMILES string
Canonical_SMILES_QSARr	Character	Canonicalized QSAR-ready SMILES string
CAS_main	Character	First entry of CAS numbers extracted from the EC databases for a specific structure
CAS_other	Character	All enties except the first of CAS numbers extracted from the EC databases for a specific structure 
cassette	Character	
charge	Numeric	Remaining molecular charge after conferting to MS-ready structure
CompoundName_main	Character	First entry of Compound names extracted from the EC databases for a specific structure
CompoundName_other	Character	All enties except the first of compound names extracted from the EC databases for a specific structure 
data_type	Character	
Database	Character	Database from which a structure was extracted (details descriped in D16.1: prioritised list of known emerging chemicals)(https://www.hbm4eu.eu/deliverables/)
harmonized_functional_use	Character	
ID_main	Character	First assigned ID number of a specific entry after the list was collapsed
ID_other	Character	All except the first assigned ID number of a specific entry after the list was collapsed
InChI_MSr	Character	InChI code of the MS-ready structure
InChI_QSARr	Character	InChI code of the QSAR-ready structure
InChIKey_MSr	Character	InChIKey of the MS-ready structure
InChIKey_QSARr	Character	InChIKey of the QSAR-ready structure
Mixture_component	Boolean	Whether a structure was part of a mixture included in the database
molecular_formula	Character	Molecular formula derived from the MS-ready canonical SMILES
monoisotopic_Mass	Numeric	Monoisotopic mass of a compound
organometallic.compounds	Boolean	Whether a strucure has at least one chemical bond between a carbon atom and a metal
product_name	Character	
product_use_category	Character	
product_use_category_description	Character	
reported_functional_use	Character	
source	Character	
source_SMILES	Character	SMILES string extracted from the EC databases
XLogP	Numeric	Simulated LogP values