# Investigation File generated for Scientific Data with Investigation File Authoring Tool version 0.1.0 on 05/09/2016 - This metadata file is CC0
ONTOLOGY SOURCE REFERENCE
Term Source Name	InChIKey	ERO	OBI
Term Source File	http://data.bioontology.org/ontologies/ERO	http://data.bioontology.org/ontologies/ERO	http://data.bioontology.org/ontologies/OBI
Term Source Version	2013-08-02	2013-08-02	2014-08-18
Term Source Description	Eagle-I Research Resource Ontology	Eagle-I Research Resource Ontology	Ontology for Biomedical Investigations
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/sdata.2016.86
Study Title	The Harvard organic photovoltaic dataset
Study Submission Date	02/12/2015
Study Public Release Date	27/09/2016
Study Description	http://www.nature.com/articles/sdata201686#abstract
Study File Name	s_study_Aspuru-Guzik.txt
Comment[Subject Keywords]	//;///;///
Comment[Manuscript Licence]	CC BY-4.0
Comment[Experimental Metadata Licence]	CC0
Comment[Supplementary Information File Name]		Supplementary information
Comment[Supplementary Information File Type]	x-zip-compressed	csv
Comment[Supplementary Information File URL]	http://www.nature.com/articles/sdata201686#supplementary-information	http://www.nature.com/articles/sdata201686#supplementary-information
Comment[Data Repository]	figshare
Comment[Data Record Accession]	doi:10.6084/m9.figshare.1610063
Comment[Data Record URI]	https://dx.doi.org/10.6084/m9.figshare.1610063
STUDY DESIGN DESCRIPTORS
Study Design Type	data integration objective	database creation objective
Study Design Type Term Accession Number	ERO:0100092	http://www.ebi.ac.uk/efo/swo/SWO_0000509
Study Design Type Term Source REF	ERO	ERO
STUDY PUBLICATIONS
Study PubMed ID	""
Study Publication DOI	doi:10.1021/ar5000743
Study Publication Author List	""
Study Publication Title	""
Study Publication Status	published
Study Publication Status Term Accession Number	
Study Publication Status Term Source REF	
STUDY FACTORS
Study Factor Name
Study Factor Type
Study Factor Type Term Accession Number
Study Factor Type Term Source REF
STUDY ASSAYS
Study Assay Measurement Type	molecular orbitals and OPV bulk properties
Study Assay Measurement Type Term Accession Number	""
Study Assay Measurement Type Term Source REF	""
Study Assay Technology Type	data item extraction from journal article
Study Assay Technology Type Term Accession Number	IAO:0000443
Study Assay Technology Type Term Source REF	OBI
Study Assay Technology Platform	""
Study Assay File Name	a_assay_Aspuru-Guzik.txt
STUDY PROTOCOLS
Study Protocol Name	Simplification of the Conformational Energy Landscape	Generation of Molecular Conformations	Quantum-chemical Calculations
Study Protocol Type	selection	data transformation	data transformation
Study Protocol Type Term Accession Number	OBI:0001928	OBI:0200000	OBI:0200000
Study Protocol Type Term Source REF	OBI	OBI	OBI
Study Protocol Description			
Study Protocol URI	""	""	""
Study Protocol Version			
Study Protocol Parameters Name	""	conformation software	calculation software
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	Lopez	Pyzer-Knapp	Simm	Lutzow	Li	Seress	Hachmann	Aspuru-Guzik
Study Person First Name	Steven A.	Edward O.	Gregor N.	Trevor	Kewei	Laszlo R.	Johannes	Alán
Study Person Mid Initials								
Study Person Email	""	""	""	""	""	""	""	aspuru@chemistry.harvard.edu
Study Person Phone								
Study Person Fax								
Study Person Address								
Study Person Affiliation	Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA	Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA	Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA	Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA	Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA	Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA	Department of Chemical and Biological Engineering, University at Buffalo, The State University of New York, Buffalo, New York 14260, USA	Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA
Study Person Roles								
Study Person Roles Term Accession Number								
Study Person Roles Term Source REF								
Comment[Study Person ORCID]						0000-0002-7317-4322		
Comment[Funder]								
Comment[FundRef ID]								
Comment[Funder Term Source REF]								
Comment[Grant Identifier]								
