{"id":"https://openalex.org/W2060148720","doi":"https://doi.org/10.1021/ci950141y","title":"Spectra Estimation for Computer-Aided Structure Determination","display_name":"Spectra Estimation for Computer-Aided Structure Determination","publication_year":1996,"publication_date":"1996-01-01","ids":{"openalex":"https://openalex.org/W2060148720","doi":"https://doi.org/10.1021/ci950141y","mag":"2060148720"},"language":"en","primary_location":{"id":"doi:10.1021/ci950141y","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci950141y","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/A5025893569","display_name":"Renate B\u00fcrgin Schaller","orcid":null},"institutions":[{"id":"https://openalex.org/I55732556","display_name":"Arizona State University","ror":"https://ror.org/03efmqc40","country_code":"US","type":"education","lineage":["https://openalex.org/I55732556"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Renate B\u00fcrgin Schaller","raw_affiliation_strings":["Department of Organic Chemistry, Swiss Federal Institute of Technology (ETH), Universit\u00e4tstrasse 16, CH-8092 Z\u00fcrich, Switzerland, and Department of Chemistry, Arizona State University, Tempe, Arizona 85287"],"affiliations":[{"raw_affiliation_string":"Department of Organic Chemistry, Swiss Federal Institute of Technology (ETH), Universit\u00e4tstrasse 16, CH-8092 Z\u00fcrich, Switzerland, and Department of Chemistry, Arizona State University, Tempe, Arizona 85287","institution_ids":["https://openalex.org/I55732556"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110356075","display_name":"Morton E. Munk","orcid":null},"institutions":[{"id":"https://openalex.org/I55732556","display_name":"Arizona State University","ror":"https://ror.org/03efmqc40","country_code":"US","type":"education","lineage":["https://openalex.org/I55732556"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Morton E. Munk","raw_affiliation_strings":["Department of Organic Chemistry, Swiss Federal Institute of Technology (ETH), Universit\u00e4tstrasse 16, CH-8092 Z\u00fcrich, Switzerland, and Department of Chemistry, Arizona State University, Tempe, Arizona 85287"],"affiliations":[{"raw_affiliation_string":"Department of Organic Chemistry, Swiss Federal Institute of Technology (ETH), Universit\u00e4tstrasse 16, CH-8092 Z\u00fcrich, Switzerland, and Department of Chemistry, Arizona State University, Tempe, Arizona 85287","institution_ids":["https://openalex.org/I55732556"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5065574589","display_name":"Ern\u00f6 Pretsch","orcid":"https://orcid.org/0000-0003-1298-0854"},"institutions":[{"id":"https://openalex.org/I55732556","display_name":"Arizona State University","ror":"https://ror.org/03efmqc40","country_code":"US","type":"education","lineage":["https://openalex.org/I55732556"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ern\u00f6 Pretsch","raw_affiliation_strings":["Department of Organic Chemistry, Swiss Federal Institute of Technology (ETH), Universit\u00e4tstrasse 16, CH-8092 Z\u00fcrich, Switzerland, and Department of Chemistry, Arizona State University, Tempe, Arizona 85287"],"affiliations":[{"raw_affiliation_string":"Department of Organic Chemistry, Swiss Federal Institute of Technology (ETH), Universit\u00e4tstrasse 16, CH-8092 Z\u00fcrich, Switzerland, and Department of Chemistry, Arizona State University, Tempe, Arizona 85287","institution_ids":["https://openalex.org/I55732556"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5025893569"],"corresponding_institution_ids":["https://openalex.org/I55732556"],"apc_list":null,"apc_paid":null,"fwci":1.0741,"has_fulltext":false,"cited_by_count":44,"citation_normalized_percentile":{"value":0.72667389,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"36","issue":"2","first_page":"239","last_page":"243"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9993000030517578,"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9993000030517578,"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/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9940999746322632,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.993399977684021,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/chemical-shift","display_name":"Chemical shift","score":0.8656851053237915},{"id":"https://openalex.org/keywords/rank","display_name":"Rank (graph theory)","score":0.6251080632209778},{"id":"https://openalex.org/keywords/chemical-structure","display_name":"Chemical structure","score":0.5341412425041199},{"id":"https://openalex.org/keywords/generator","display_name":"Generator (circuit theory)","score":0.5268258452415466},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4102877974510193},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.35735923051834106},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.23164072632789612},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.19815263152122498},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.1716533601284027},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.08948889374732971},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.08761131763458252},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.0768994688987732}],"concepts":[{"id":"https://openalex.org/C111429119","wikidata":"https://www.wikidata.org/wiki/Q899127","display_name":"Chemical shift","level":2,"score":0.8656851053237915},{"id":"https://openalex.org/C164226766","wikidata":"https://www.wikidata.org/wiki/Q7293202","display_name":"Rank (graph theory)","level":2,"score":0.6251080632209778},{"id":"https://openalex.org/C175528265","wikidata":"https://www.wikidata.org/wiki/Q500256","display_name":"Chemical structure","level":2,"score":0.5341412425041199},{"id":"https://openalex.org/C2780992000","wikidata":"https://www.wikidata.org/wiki/Q17016113","display_name":"Generator (circuit theory)","level":3,"score":0.5268258452415466},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4102877974510193},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.35735923051834106},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.23164072632789612},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.19815263152122498},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1716533601284027},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.08948889374732971},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.08761131763458252},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0768994688987732},{"id":"https://openalex.org/C163258240","wikidata":"https://www.wikidata.org/wiki/Q25342","display_name":"Power (physics)","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/ci950141y","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci950141y","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":[{"id":"https://openalex.org/F4320320924","display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung","ror":"https://ror.org/00yjd3n13"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":8,"referenced_works":["https://openalex.org/W1975025254","https://openalex.org/W1979373233","https://openalex.org/W1980396379","https://openalex.org/W1996712832","https://openalex.org/W2060703487","https://openalex.org/W2062565473","https://openalex.org/W2328436798","https://openalex.org/W2949700835"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W4391375266","https://openalex.org/W2078814861","https://openalex.org/W2527526854","https://openalex.org/W1976181487","https://openalex.org/W1986764834"],"abstract_inverted_index":{"A":[0],"recently":[1],"developed":[2],"program":[3],"for":[4,21],"estimating":[5],"1H-NMR":[6],"chemical":[7,19,32,51],"shifts":[8,20],"has":[9],"been":[10],"interfaced":[11],"to":[12,42],"a":[13],"structure":[14],"generator.":[15],"It":[16,39],"provided":[17],"predicted":[18],"89%":[22],"of":[23,34],"the":[24,44],"protons":[25],"occurring":[26],"in":[27],"ca.":[28],"110":[29],"000":[30],"different":[31],"environments":[33],"24":[35],"308":[36],"generated":[37],"structures.":[38],"is":[40],"possible":[41],"rank":[43],"structures":[45],"by":[46],"comparing":[47],"measured":[48],"and":[49],"estimated":[50],"shifts.":[52]},"counts_by_year":[{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":3}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
