{"id":"https://openalex.org/W2056819729","doi":"https://doi.org/10.1021/ci980084j","title":"Computational Chemical Analysis of the Highly Sensitive Detection of Bromate in Ion Chromatography","display_name":"Computational Chemical Analysis of the Highly Sensitive Detection of Bromate in Ion Chromatography","publication_year":1998,"publication_date":"1998-08-14","ids":{"openalex":"https://openalex.org/W2056819729","doi":"https://doi.org/10.1021/ci980084j","mag":"2056819729"},"language":"en","primary_location":{"id":"doi:10.1021/ci980084j","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci980084j","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Computer Sciences","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5022232468","display_name":"Toshihiko Hanai","orcid":"https://orcid.org/0000-0002-0249-971X"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"T. Hanai","raw_affiliation_strings":["Health Research Foundation, Institut Pasteur 5F, Sakyo-ku, Kyoto 606, Japan, and Yokogawa Analytical Systems, Mitaka Bldg. 2-11-13 Nakacho, Musashino, Tokyo 180 Japan"],"affiliations":[{"raw_affiliation_string":"Health Research Foundation, Institut Pasteur 5F, Sakyo-ku, Kyoto 606, Japan, and Yokogawa Analytical Systems, Mitaka Bldg. 2-11-13 Nakacho, Musashino, Tokyo 180 Japan","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017332423","display_name":"Yasuhiro Inoue","orcid":"https://orcid.org/0000-0002-5266-7603"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Y. Inoue","raw_affiliation_strings":["Health Research Foundation, Institut Pasteur 5F, Sakyo-ku, Kyoto 606, Japan, and Yokogawa Analytical Systems, Mitaka Bldg. 2-11-13 Nakacho, Musashino, Tokyo 180 Japan"],"affiliations":[{"raw_affiliation_string":"Health Research Foundation, Institut Pasteur 5F, Sakyo-ku, Kyoto 606, Japan, and Yokogawa Analytical Systems, Mitaka Bldg. 2-11-13 Nakacho, Musashino, Tokyo 180 Japan","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109151942","display_name":"Tadao Sakai","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"T. Sakai","raw_affiliation_strings":["Health Research Foundation, Institut Pasteur 5F, Sakyo-ku, Kyoto 606, Japan, and Yokogawa Analytical Systems, Mitaka Bldg. 2-11-13 Nakacho, Musashino, Tokyo 180 Japan"],"affiliations":[{"raw_affiliation_string":"Health Research Foundation, Institut Pasteur 5F, Sakyo-ku, Kyoto 606, Japan, and Yokogawa Analytical Systems, Mitaka Bldg. 2-11-13 Nakacho, Musashino, Tokyo 180 Japan","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5004071991","display_name":"Hitoshi Kumagai","orcid":"https://orcid.org/0000-0001-7996-7836"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"H. Kumagai","raw_affiliation_strings":["Health Research Foundation, Institut Pasteur 5F, Sakyo-ku, Kyoto 606, Japan, and Yokogawa Analytical Systems, Mitaka Bldg. 2-11-13 Nakacho, Musashino, Tokyo 180 Japan"],"affiliations":[{"raw_affiliation_string":"Health Research Foundation, Institut Pasteur 5F, Sakyo-ku, Kyoto 606, Japan, and Yokogawa Analytical Systems, Mitaka Bldg. 2-11-13 Nakacho, Musashino, Tokyo 180 Japan","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5022232468"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.241,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.4922051,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"38","issue":"5","first_page":"885","last_page":"888"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9976000189781189,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9976000189781189,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11667","display_name":"Advanced Chemical Sensor Technologies","score":0.9886999726295471,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11472","display_name":"Analytical Chemistry and Sensors","score":0.9629999995231628,"subfield":{"id":"https://openalex.org/subfields/1502","display_name":"Bioengineering"},"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/bromate","display_name":"Bromate","score":0.925868034362793},{"id":"https://openalex.org/keywords/zindo","display_name":"ZINDO","score":0.7943578362464905},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7384059429168701},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.6586595773696899},{"id":"https://openalex.org/keywords/ion","display_name":"Ion","score":0.6438848972320557},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.501894474029541},{"id":"https://openalex.org/keywords/ion-chromatography","display_name":"Ion chromatography","score":0.4654119312763214},{"id":"https://openalex.org/keywords/spectral-line","display_name":"Spectral line","score":0.4366471469402313},{"id":"https://openalex.org/keywords/analytical-chemistry","display_name":"Analytical Chemistry (journal)","score":0.35659170150756836},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.332877516746521},{"id":"https://openalex.org/keywords/chromatography","display_name":"Chromatography","score":0.23871392011642456},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.19004184007644653}],"concepts":[{"id":"https://openalex.org/C2779151245","wikidata":"https://www.wikidata.org/wiki/Q414591","display_name":"Bromate","level":3,"score":0.925868034362793},{"id":"https://openalex.org/C2778627677","wikidata":"https://www.wikidata.org/wiki/Q8063108","display_name":"ZINDO","level":3,"score":0.7943578362464905},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7384059429168701},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.6586595773696899},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.6438848972320557},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.501894474029541},{"id":"https://openalex.org/C206967267","wikidata":"https://www.wikidata.org/wiki/Q905749","display_name":"Ion chromatography","level":2,"score":0.4654119312763214},{"id":"https://openalex.org/C4839761","wikidata":"https://www.wikidata.org/wiki/Q212111","display_name":"Spectral line","level":2,"score":0.4366471469402313},{"id":"https://openalex.org/C113196181","wikidata":"https://www.wikidata.org/wiki/Q485223","display_name":"Analytical Chemistry (journal)","level":2,"score":0.35659170150756836},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.332877516746521},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.23871392011642456},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.19004184007644653},{"id":"https://openalex.org/C1276947","wikidata":"https://www.wikidata.org/wiki/Q333","display_name":"Astronomy","level":1,"score":0.0},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/ci980084j","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci980084j","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Computer Sciences","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":1,"referenced_works":["https://openalex.org/W2061214517"],"related_works":["https://openalex.org/W2388283924","https://openalex.org/W2086931411","https://openalex.org/W2353336938","https://openalex.org/W2391456759","https://openalex.org/W2031824468","https://openalex.org/W1601380012","https://openalex.org/W2376996798","https://openalex.org/W2381044804","https://openalex.org/W1969466984","https://openalex.org/W2373404466"],"abstract_inverted_index":{"Computational":[0],"chemistry":[1],"that":[2,12,102,110],"can":[3],"predict":[4],"the":[5,23,69,73,81,84,90,96,105,115],"spectra":[6,58,82],"of":[7,10,27,59,80,95],"a":[8,42],"variety":[9],"compounds":[11,18],"cannot":[13],"be":[14],"obtained":[15,67],"as":[16],"pure":[17],"was":[19,104],"used":[20],"to":[21],"study":[22],"highly":[24],"sensitive":[25],"detection":[26],"bromate":[28],"in":[29,72],"ion":[30],"chromatography.":[31],"Several":[32],"possible":[33,56],"ions,":[34,61],"molecules,":[35,62],"and":[36,45,51,63,83,98,109,112],"their":[37],"complexes":[38,64],"were":[39,65,87],"constructed":[40],"by":[41,47,68],"molecular":[43,48],"editor,":[44],"optimized":[46],"mechanics":[49],"(MM2)":[50],"MOPAC":[52],"(PM3)":[53],"calculations.":[54],"The":[55,76,93],"electronic":[57],"these":[60],"then":[66],"ZINDO":[70],"(INDO)-Vizualyzer":[71],"CAChe":[74],"program.":[75,92],"lambda":[77],"maximum":[78],"(\u03bbmax)":[79],"transition":[85],"dipole":[86],"calculated":[88],"using":[89],"ProjectLeader":[91],"comparison":[94],"experimental":[97],"predicted":[99],"results":[100],"indicated":[101],"Br3-":[103],"probable":[106],"reaction":[107],"product,":[108],"NO2-":[111],"ClO-":[113],"accelerated":[114],"reaction.":[116]},"counts_by_year":[{"year":2016,"cited_by_count":1},{"year":2014,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
