{"id":"https://openalex.org/W2607266785","doi":"https://doi.org/10.1186/s13321-017-0210-6","title":"A possible extension to the RInChI as a means of providing machine readable process data","display_name":"A possible extension to the RInChI as a means of providing machine readable process data","publication_year":2017,"publication_date":"2017-04-11","ids":{"openalex":"https://openalex.org/W2607266785","doi":"https://doi.org/10.1186/s13321-017-0210-6","mag":"2607266785","pmid":"https://pubmed.ncbi.nlm.nih.gov/29086180"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-017-0210-6","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-017-0210-6","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-017-0210-6","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","datacite","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-017-0210-6","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5061699434","display_name":"Philipp\u2010Maximilian Jacob","orcid":"https://orcid.org/0000-0002-7544-4154"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Philipp-Maximilian Jacob","raw_affiliation_strings":["Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge, CB3 0AS, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge, CB3 0AS, UK","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5072193574","display_name":"Tian Lan","orcid":"https://orcid.org/0000-0002-3961-4742"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Tian Lan","raw_affiliation_strings":["Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge, CB3 0AS, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge, CB3 0AS, UK","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086984299","display_name":"Jonathan M. Goodman","orcid":"https://orcid.org/0000-0002-8693-9136"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Jonathan M. Goodman","raw_affiliation_strings":["Department of Chemistry, University of Cambridge, Cambridge, CB2 1EW, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Cambridge, Cambridge, CB2 1EW, UK","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5065798786","display_name":"Alexei A. Lapkin","orcid":"https://orcid.org/0000-0001-7621-0889"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Alexei A. Lapkin","raw_affiliation_strings":["Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge, CB3 0AS, UK. aal35@cam.ac.uk","Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge, CB3 0AS, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge, CB3 0AS, UK. aal35@cam.ac.uk","institution_ids":["https://openalex.org/I241749"]},{"raw_affiliation_string":"Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge, CB3 0AS, UK","institution_ids":["https://openalex.org/I241749"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I241749"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":0.6889,"has_fulltext":true,"cited_by_count":12,"citation_normalized_percentile":{"value":0.6519164,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"9","issue":"1","first_page":"23","last_page":"23"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9922999739646912,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9922999739646912,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13180","display_name":"Chemistry and Chemical Engineering","score":0.9836000204086304,"subfield":{"id":"https://openalex.org/subfields/2304","display_name":"Environmental Chemistry"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11825","display_name":"Catalysis and Oxidation Reactions","score":0.9732999801635742,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7887803912162781},{"id":"https://openalex.org/keywords/process","display_name":"Process (computing)","score":0.5572390556335449},{"id":"https://openalex.org/keywords/extension","display_name":"Extension (predicate logic)","score":0.5396513938903809},{"id":"https://openalex.org/keywords/declaration","display_name":"Declaration","score":0.43659648299217224},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.41943687200546265},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.35030657052993774},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.1904224455356598}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7887803912162781},{"id":"https://openalex.org/C98045186","wikidata":"https://www.wikidata.org/wiki/Q205663","display_name":"Process (computing)","level":2,"score":0.5572390556335449},{"id":"https://openalex.org/C2778029271","wikidata":"https://www.wikidata.org/wiki/Q5421931","display_name":"Extension (predicate logic)","level":2,"score":0.5396513938903809},{"id":"https://openalex.org/C138147947","wikidata":"https://www.wikidata.org/wiki/Q1183659","display_name":"Declaration","level":2,"score":0.43659648299217224},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.41943687200546265},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.35030657052993774},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.1904224455356598}],"mesh":[],"locations_count":8,"locations":[{"id":"doi:10.1186/s13321-017-0210-6","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-017-0210-6","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-017-0210-6","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:29086180","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/29086180","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of cheminformatics","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:5388667","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/5388667","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"J Cheminform","raw_type":"Text"},{"id":"pmh:oai:doaj.org/article:9aba791f2d2b4a87b03216fa2fff2c9e","is_oa":true,"landing_page_url":"https://doaj.org/article/9aba791f2d2b4a87b03216fa2fff2c9e","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 9, Iss 1, Pp 1-12 (2017)","raw_type":"article"},{"id":"pmh:oai:www.repository.cam.ac.uk:1810/264079","is_oa":true,"landing_page_url":"https://www.repository.cam.ac.uk/handle/1810/264079","pdf_url":null,"source":{"id":"https://openalex.org/S4306401777","display_name":"Apollo (University of Cambridge)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I241749","host_organization_name":"University of Cambridge","host_organization_lineage":["https://openalex.org/I241749"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Article"},{"id":"pmh:oai:www.repository.cam.ac.uk:1810/264993","is_oa":true,"landing_page_url":"https://www.repository.cam.ac.uk/handle/1810/264993","pdf_url":null,"source":{"id":"https://openalex.org/S4306401777","display_name":"Apollo (University of Cambridge)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I241749","host_organization_name":"University of Cambridge","host_organization_lineage":["https://openalex.org/I241749"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Article"},{"id":"doi:10.17863/cam.9440","is_oa":true,"landing_page_url":"https://doi.org/10.17863/cam.9440","pdf_url":null,"source":{"id":"https://openalex.org/S7407050737","display_name":"Apollo","issn_l":null,"issn":[],"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"JournalArticle"},{"id":"doi:10.17863/cam.9824","is_oa":true,"landing_page_url":"https://doi.org/10.17863/cam.9824","pdf_url":null,"source":{"id":"https://openalex.org/S7407050737","display_name":"Apollo","issn_l":null,"issn":[],"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"doi:10.1186/s13321-017-0210-6","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-017-0210-6","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-017-0210-6","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320321848","display_name":"Cambridge Trust","ror":"https://ror.org/05sprqy15"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2607266785.pdf","grobid_xml":"https://content.openalex.org/works/W2607266785.grobid-xml"},"referenced_works_count":44,"referenced_works":["https://openalex.org/W192706502","https://openalex.org/W575847245","https://openalex.org/W1508604947","https://openalex.org/W1964078992","https://openalex.org/W1974037865","https://openalex.org/W1975147762","https://openalex.org/W1978827558","https://openalex.org/W1980090013","https://openalex.org/W1981939086","https://openalex.org/W1993497567","https://openalex.org/W1996673984","https://openalex.org/W1996925740","https://openalex.org/W1998519205","https://openalex.org/W2006026068","https://openalex.org/W2010234631","https://openalex.org/W2019297588","https://openalex.org/W2032146015","https://openalex.org/W2036681077","https://openalex.org/W2040103915","https://openalex.org/W2044834685","https://openalex.org/W2075234145","https://openalex.org/W2087563523","https://openalex.org/W2098884584","https://openalex.org/W2101582871","https://openalex.org/W2113164843","https://openalex.org/W2114861248","https://openalex.org/W2122322270","https://openalex.org/W2124955716","https://openalex.org/W2125803253","https://openalex.org/W2128247899","https://openalex.org/W2130994761","https://openalex.org/W2131437919","https://openalex.org/W2133880268","https://openalex.org/W2149423510","https://openalex.org/W2153580566","https://openalex.org/W2171123303","https://openalex.org/W2295240344","https://openalex.org/W2421733619","https://openalex.org/W2537040262","https://openalex.org/W2953278821","https://openalex.org/W2976869771","https://openalex.org/W4234405069","https://openalex.org/W4239626727","https://openalex.org/W4255218396"],"related_works":["https://openalex.org/W2374822965","https://openalex.org/W2093418863","https://openalex.org/W2993476977","https://openalex.org/W4213003656","https://openalex.org/W3134669730","https://openalex.org/W1577817602","https://openalex.org/W3005398288","https://openalex.org/W2328801478","https://openalex.org/W1634010027","https://openalex.org/W2083102074"],"abstract_inverted_index":{"The":[0,124],"algorithmic,":[1],"large-scale":[2],"use":[3],"and":[4,103,121,142],"analysis":[5,185],"of":[6,18,35,100,116,130,150,155,160,186],"reaction":[7,24,95,113],"databases":[8],"such":[9,32,97,172],"as":[10,33,98,105,107,173],"Reaxys":[11],"is":[12,84,126],"currently":[13],"hindered":[14],"by":[15,164],"the":[16,46,54,73,111,131,134,151,165],"absence":[17],"widely":[19],"adopted":[20],"standards":[21],"for":[22,57,63,182],"publishing":[23,166],"data":[25,31,145,163,181,184],"in":[26,45,53,89,110],"machine":[27],"readable":[28],"formats.":[29],"Crucial":[30],"yields":[34],"all":[36,101],"products":[37,102],"or":[38,157],"stoichiometry":[39],"are":[40],"frequently":[41],"not":[42,51],"explicitly":[43],"stated":[44],"published":[47,140],"papers":[48],"and,":[49],"hence,":[50],"reported":[52],"database":[55],"entry":[56],"those":[58],"reactions,":[59],"limiting":[60],"their":[61,187],"usefulness":[62],"algorithmic":[64],"analysis.":[65],"This":[66],"paper":[67],"presents":[68],"a":[69,85],"possible":[70],"extension":[71],"to":[72,91,178],"IUPAC":[74],"RInChI":[75,132],"standard":[76,125],"via":[77,128,147],"an":[78],"auxiliary":[79],"layer,":[80],"termed":[81],"ProcAuxInfo,":[82],"which":[83,90],"standardised,":[86],"extensible":[87],"form":[88],"report":[92],"certain":[93],"key":[94],"parameters":[96],"declaration":[99],"reactants":[104],"well":[106],"auxiliaries":[108],"known":[109],"reaction,":[112],"stoichiometry,":[114],"amounts":[115],"substances":[117],"used,":[118],"conversion,":[119],"yield":[120],"operating":[122],"conditions.":[123],"demonstrated":[127],"creation":[129],"including":[133],"ProcAuxInfo":[135],"layer":[136],"based":[137],"on":[138],"three":[139],"reactions":[141],"demonstrates":[143],"accurate":[144],"recoverability":[146],"reverse":[148],"translation":[149],"created":[152],"strings.":[153],"Implementation":[154],"this":[156],"another":[158],"method":[159],"reporting":[161],"process":[162],"community":[167],"would":[168,175],"ensure":[169],"that":[170],"databases,":[171],"Reaxys,":[174],"be":[176],"able":[177],"abstract":[179],"crucial":[180],"big":[183],"contents.":[188]},"counts_by_year":[{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":3}],"updated_date":"2026-07-01T08:55:40.977307","created_date":"2025-10-10T00:00:00"}