# Investigation File generated for Scientific Data with Investigation File Authoring Tool version 0.1.0 on 12/07/2019 - This metadata file is CC0
ONTOLOGY SOURCE REFERENCE
Term Source Name	ERO	GLYCO	CHMO	OBI	NCIT
Term Source File	http://data.bioontology.org/ontologies/ERO	http://data.bioontology.org/ontologies/GLYCO	http://data.bioontology.org/ontologies/CHMO	http://data.bioontology.org/ontologies/OBI	http://data.bioontology.org/ontologies/NCIT
Term Source Version	2013-08-02	4.6.0.0	releases/2014-11-20	2014-08-18	17.06d
Term Source Description	Eagle-I Research Resource Ontology	Glycomics Ontology	Chemical Methods Ontology	Ontology for Biomedical Investigations	National Cancer Institute Thesaurus
INVESTIGATION
Investigation Identifier
Investigation Title
Investigation Description
Investigation Submission Date
Investigation Public Release Date
INVESTIGATION PUBLICATIONS
Investigation PubMed ID
Investigation Publication DOI
Investigation Publication Author List
Investigation Publication Title
Investigation Publication Status
Investigation Publication Status Term Accession Number
Investigation Publication Status Term Source REF
INVESTIGATION CONTACTS
Investigation Person Last Name
Investigation Person Mid Initials
Investigation Person First Name
Investigation Person Address
Investigation Person Phone
Investigation Person Fax
Investigation Person Email
Investigation Person Affiliation
Investigation Person Roles
Investigation Person Roles Term Accession Number
Investigation Person Roles Term Source REF
STUDY
Study Identifier	10.1038/s41597-019-0145-z
Study Title	Linking in silico MS/MS spectra with chemistry data to improve identification of unknowns
Study Submission Date	04/03/2019
Study Public Release Date	02/08/2019
Study Description	https://www.nature.com/articles/s41597-019-0145-z
Study File Name	s_McEachran147A_study.txt
Comment[Subject Keywords]	""
Comment[Manuscript Licence]	CC BY-4.0
Comment[Experimental Metadata Licence]	CC0
Comment[Supplementary Information File Name]
Comment[Supplementary Information File Type]
Comment[Supplementary Information File URL]
Comment[Data Repository]	figshare
Comment[Data Record Accession]	doi:10.23645/epacomptox.7776212.v1
Comment[Data Record URI]	https://doi.org/10.23645/epacomptox.7776212.v1
STUDY DESIGN DESCRIPTORS
Study Design Type	chemical structure classification objective	modeling and simulation objective	mass spectrometry data analysis objective
Study Design Type Term Accession Number	ERO:0100239	ERO:0100102	ERO:0100124
Study Design Type Term Source REF	ERO	ERO	ERO
STUDY PUBLICATIONS
Study PubMed ID	""	""
Study Publication DOI	doi:10.1007/s00216-016-0139-z	doi:10.1186/s13321-018-0299-2
Study Publication Author List	""	""
Study Publication Title	""	""
Study Publication Status	published	published
Study Publication Status Term Accession Number		
Study Publication Status Term Source REF		
STUDY FACTORS
Study Factor Name	chemical
Study Factor Type	chemical entity
Study Factor Type Term Accession Number	http://glycomics.ccrc.uga.edu/ontologies/GlycO#chemical_entity
Study Factor Type Term Source REF	GLYCO
STUDY ASSAYS
Study Assay Measurement Type	tandem mass spectrometry
Study Assay Measurement Type Term Accession Number	CHMO:0000575
Study Assay Measurement Type Term Source REF	CHMO
Study Assay Technology Type	digital curation
Study Assay Technology Type Term Accession Number	OBI:0302914
Study Assay Technology Type Term Source REF	OBI
Study Assay Technology Platform	""
Study Assay File Name	a_McEachran147A_assay.txt
STUDY PROTOCOLS
Study Protocol Name	Generation of predicted MS/MS Data	Mapping to chemical metadata with DSSTox and associated databases
Study Protocol Type	Computational Chemistry	Computational Chemistry
Study Protocol Type Term Accession Number	NCIT:C18470	NCIT:C18470
Study Protocol Type Term Source REF	NCIT	NCIT
Study Protocol Description		
Study Protocol URI	""	""
Study Protocol Version		
Study Protocol Parameters Name	""	""
Study Protocol Parameters Name Term Accession Number	""	""
Study Protocol Parameters Name Term Source REF	""	""
Study Protocol Components Name	""	""
Study Protocol Components Type	""	""
Study Protocol Components Type Term Accession Number	""	""
Study Protocol Components Type Term Source REF	""	""
STUDY CONTACTS
Study Person Last Name	McEachran	Balabin	Cathey	Transue	Al-Ghoul	Grulke	Sobus	Williams
Study Person First Name	Andrew D.	Ilya	Tommy	Thomas R.	Hussein	Chris	Jon R.	Antony J.
Study Person Mid Initials
Study Person Email	admceachran@gmail.com	""	""	""	""	""	""	Williams.antony@epa.gov
Study Person Phone
Study Person Fax
Study Person Address
Study Person Affiliation	Oak Ridge Institute for Science and Education (ORISE) Research Participation Program, United States Environmental Protection Agency, 109 T.W. Alexander Dr., Research Triangle Park, Durham, NC, 27711, USA	CSRA Inc., 109 T.W. Alexander Drive, Research Triangle Park, Durham, NC, 27711, USA	GDIT, 109 T.W. Alexander Dr., Research Triangle Park, Durham, NC, 27711, USA	GDIT, 109 T.W. Alexander Dr., Research Triangle Park, Durham, NC, 27711, USA	Oak Ridge Associated Universities (ORAU), 109 T.W. Alexander Dr., Research Triangle Park, Durham, NC, 27711, USA	National Center for Computational Toxicology, Office of Research and Development, U.S. Environmental Protection Agency, 109 T.W. Alexander Dr., Research Triangle Park, Durham, NC, 27711, USA	National Exposure Research Laboratory, Office of Research and Development, U.S. Environmental Protection Agency, 109 T.W. Alexander Dr., Research Triangle Park, Durham, NC, 27711, USA	National Center for Computational Toxicology, Office of Research and Development, U.S. Environmental Protection Agency, 109 T.W. Alexander Dr., Research Triangle Park, Durham, NC, 27711, USA
Study Person Roles
Study Person Roles Term Accession Number
Study Person Roles Term Source REF
Comment[Study Person ORCID]	0000-0003-1423-330X	""	""	""	""	""	""	""
Comment[Funder]
Comment[FundRef ID]
Comment[Funder Term Source REF]
Comment[Grant Identifier]
