{"id":"https://openalex.org/W4386981240","doi":"https://doi.org/10.1186/s13321-023-00741-9","title":"Mass-Suite: a novel open-source python package for high-resolution mass spectrometry data analysis","display_name":"Mass-Suite: a novel open-source python package for high-resolution mass spectrometry data analysis","publication_year":2023,"publication_date":"2023-09-23","ids":{"openalex":"https://openalex.org/W4386981240","doi":"https://doi.org/10.1186/s13321-023-00741-9","pmid":"https://pubmed.ncbi.nlm.nih.gov/37741995"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-023-00741-9","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-023-00741-9","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-023-00741-9","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","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-023-00741-9","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5065002887","display_name":"Ximin Hu","orcid":"https://orcid.org/0000-0001-8107-5968"},"institutions":[{"id":"https://openalex.org/I4210086075","display_name":"Center for Urban Waters","ror":"https://ror.org/00g6d1w79","country_code":"US","type":"facility","lineage":["https://openalex.org/I4210086075"]},{"id":"https://openalex.org/I4210150356","display_name":"University of Washington Tacoma","ror":"https://ror.org/05n8t2628","country_code":"US","type":"education","lineage":["https://openalex.org/I201448701","https://openalex.org/I4210150356"]},{"id":"https://openalex.org/I201448701","display_name":"University of Washington","ror":"https://ror.org/00cvxb145","country_code":"US","type":"education","lineage":["https://openalex.org/I201448701"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Ximin Hu","raw_affiliation_strings":["Center for Urban Waters, University of Washington Tacoma, Tacoma, WA, 98421, USA","Department of Civil and Environmental Engineering, University of Washington, Seattle, WA, 98195, USA"],"affiliations":[{"raw_affiliation_string":"Center for Urban Waters, University of Washington Tacoma, Tacoma, WA, 98421, USA","institution_ids":["https://openalex.org/I4210086075","https://openalex.org/I4210150356"]},{"raw_affiliation_string":"Department of Civil and Environmental Engineering, University of Washington, Seattle, WA, 98195, USA","institution_ids":["https://openalex.org/I201448701"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013376197","display_name":"Derek Mar","orcid":null},"institutions":[{"id":"https://openalex.org/I201448701","display_name":"University of Washington","ror":"https://ror.org/00cvxb145","country_code":"US","type":"education","lineage":["https://openalex.org/I201448701"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Derek Mar","raw_affiliation_strings":["Department of Material Science and Engineering, University of Washington, Seattle, WA, 98195, USA"],"affiliations":[{"raw_affiliation_string":"Department of Material Science and Engineering, University of Washington, Seattle, WA, 98195, USA","institution_ids":["https://openalex.org/I201448701"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103448712","display_name":"Nozomi Suzuki","orcid":null},"institutions":[{"id":"https://openalex.org/I201448701","display_name":"University of Washington","ror":"https://ror.org/00cvxb145","country_code":"US","type":"education","lineage":["https://openalex.org/I201448701"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Nozomi Suzuki","raw_affiliation_strings":["Department of Material Science and Engineering, University of Washington, Seattle, WA, 98195, USA"],"affiliations":[{"raw_affiliation_string":"Department of Material Science and Engineering, University of Washington, Seattle, WA, 98195, USA","institution_ids":["https://openalex.org/I201448701"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100680814","display_name":"Bowei Zhang","orcid":"https://orcid.org/0000-0001-7001-3892"},"institutions":[{"id":"https://openalex.org/I201448701","display_name":"University of Washington","ror":"https://ror.org/00cvxb145","country_code":"US","type":"education","lineage":["https://openalex.org/I201448701"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Bowei Zhang","raw_affiliation_strings":["Department of Material Science and Engineering, University of Washington, Seattle, WA, 98195, USA"],"affiliations":[{"raw_affiliation_string":"Department of Material Science and Engineering, University of Washington, Seattle, WA, 98195, USA","institution_ids":["https://openalex.org/I201448701"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008354232","display_name":"Katherine T. Peter","orcid":"https://orcid.org/0000-0001-7379-265X"},"institutions":[{"id":"https://openalex.org/I4210086075","display_name":"Center for Urban Waters","ror":"https://ror.org/00g6d1w79","country_code":"US","type":"facility","lineage":["https://openalex.org/I4210086075"]},{"id":"https://openalex.org/I4210150356","display_name":"University of Washington Tacoma","ror":"https://ror.org/05n8t2628","country_code":"US","type":"education","lineage":["https://openalex.org/I201448701","https://openalex.org/I4210150356"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Katherine T. Peter","raw_affiliation_strings":["Center for Urban Waters, University of Washington Tacoma, Tacoma, WA, 98421, USA","Interdisciplinary Arts and Sciences, University of Washington Tacoma, Tacoma, WA, 98421, USA"],"affiliations":[{"raw_affiliation_string":"Center for Urban Waters, University of Washington Tacoma, Tacoma, WA, 98421, USA","institution_ids":["https://openalex.org/I4210086075","https://openalex.org/I4210150356"]},{"raw_affiliation_string":"Interdisciplinary Arts and Sciences, University of Washington Tacoma, Tacoma, WA, 98421, USA","institution_ids":["https://openalex.org/I4210150356"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065953057","display_name":"David A. C. Beck","orcid":"https://orcid.org/0000-0002-5371-7035"},"institutions":[{"id":"https://openalex.org/I201448701","display_name":"University of Washington","ror":"https://ror.org/00cvxb145","country_code":"US","type":"education","lineage":["https://openalex.org/I201448701"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"David A. C. Beck","raw_affiliation_strings":["Department of Chemical Engineering, University of Washington, Seattle, WA, 98195, USA. dacb@uw.edu","eScience Institute, University of Washington, Seattle, WA, 98195, USA. dacb@uw.edu"],"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, University of Washington, Seattle, WA, 98195, USA. dacb@uw.edu","institution_ids":["https://openalex.org/I201448701"]},{"raw_affiliation_string":"eScience Institute, University of Washington, Seattle, WA, 98195, USA. dacb@uw.edu","institution_ids":["https://openalex.org/I201448701"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5064929031","display_name":"Edward P. Kolodziej","orcid":"https://orcid.org/0000-0002-7968-4198"},"institutions":[{"id":"https://openalex.org/I4210150356","display_name":"University of Washington Tacoma","ror":"https://ror.org/05n8t2628","country_code":"US","type":"education","lineage":["https://openalex.org/I201448701","https://openalex.org/I4210150356"]},{"id":"https://openalex.org/I201448701","display_name":"University of Washington","ror":"https://ror.org/00cvxb145","country_code":"US","type":"education","lineage":["https://openalex.org/I201448701"]},{"id":"https://openalex.org/I4210086075","display_name":"Center for Urban Waters","ror":"https://ror.org/00g6d1w79","country_code":"US","type":"facility","lineage":["https://openalex.org/I4210086075"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Edward P. Kolodziej","raw_affiliation_strings":["Center for Urban Waters, University of Washington Tacoma, Tacoma, WA, 98421, USA. koloj@uw.edu","Department of Civil and Environmental Engineering, University of Washington, Seattle, WA, 98195, USA. koloj@uw.edu","Interdisciplinary Arts and Sciences, University of Washington Tacoma, Tacoma, WA, 98421, USA. koloj@uw.edu"],"affiliations":[{"raw_affiliation_string":"Center for Urban Waters, University of Washington Tacoma, Tacoma, WA, 98421, USA. koloj@uw.edu","institution_ids":["https://openalex.org/I4210086075"]},{"raw_affiliation_string":"Department of Civil and Environmental Engineering, University of Washington, Seattle, WA, 98195, USA. koloj@uw.edu","institution_ids":["https://openalex.org/I201448701"]},{"raw_affiliation_string":"Interdisciplinary Arts and Sciences, University of Washington Tacoma, Tacoma, WA, 98421, USA. koloj@uw.edu","institution_ids":["https://openalex.org/I4210150356"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5065002887"],"corresponding_institution_ids":["https://openalex.org/I201448701","https://openalex.org/I4210086075","https://openalex.org/I4210150356"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":1.5564,"has_fulltext":true,"cited_by_count":10,"citation_normalized_percentile":{"value":0.83181367,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":96,"max":99},"biblio":{"volume":"15","issue":"1","first_page":"87","last_page":"87"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9997000098228455,"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"}},"topics":[{"id":"https://openalex.org/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9997000098228455,"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/T10683","display_name":"Mass Spectrometry Techniques and Applications","score":0.9941999912261963,"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/T12073","display_name":"Isotope Analysis in Ecology","score":0.9896000027656555,"subfield":{"id":"https://openalex.org/subfields/2303","display_name":"Ecology"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.8155272603034973},{"id":"https://openalex.org/keywords/python","display_name":"Python (programming language)","score":0.8037559986114502},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.646556556224823},{"id":"https://openalex.org/keywords/workflow","display_name":"Workflow","score":0.5896314382553101},{"id":"https://openalex.org/keywords/cluster-analysis","display_name":"Cluster analysis","score":0.570761501789093},{"id":"https://openalex.org/keywords/suite","display_name":"Suite","score":0.5651583671569824},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.5116267800331116},{"id":"https://openalex.org/keywords/software-suite","display_name":"Software suite","score":0.43446552753448486},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.2918684482574463},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.2776052951812744},{"id":"https://openalex.org/keywords/operating-system","display_name":"Operating system","score":0.10125890374183655}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.8155272603034973},{"id":"https://openalex.org/C519991488","wikidata":"https://www.wikidata.org/wiki/Q28865","display_name":"Python (programming language)","level":2,"score":0.8037559986114502},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.646556556224823},{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.5896314382553101},{"id":"https://openalex.org/C73555534","wikidata":"https://www.wikidata.org/wiki/Q622825","display_name":"Cluster analysis","level":2,"score":0.570761501789093},{"id":"https://openalex.org/C79581498","wikidata":"https://www.wikidata.org/wiki/Q1367530","display_name":"Suite","level":2,"score":0.5651583671569824},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.5116267800331116},{"id":"https://openalex.org/C2778736646","wikidata":"https://www.wikidata.org/wiki/Q1143070","display_name":"Software suite","level":3,"score":0.43446552753448486},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.2918684482574463},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.2776052951812744},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.10125890374183655},{"id":"https://openalex.org/C95457728","wikidata":"https://www.wikidata.org/wiki/Q309","display_name":"History","level":0,"score":0.0},{"id":"https://openalex.org/C166957645","wikidata":"https://www.wikidata.org/wiki/Q23498","display_name":"Archaeology","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13321-023-00741-9","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-023-00741-9","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-023-00741-9","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:37741995","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37741995","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:10517472","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10517472","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10517472/pdf/13321_2023_Article_741.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Cheminform","raw_type":"Text"},{"id":"pmh:oai:doaj.org/article:4e17b59dde6340658d8ea9901854a33c","is_oa":true,"landing_page_url":"https://doaj.org/article/4e17b59dde6340658d8ea9901854a33c","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-13 (2023)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1186/s13321-023-00741-9","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-023-00741-9","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-023-00741-9","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":[{"id":"https://metadata.un.org/sdg/6","score":0.7599999904632568,"display_name":"Clean water and sanitation"}],"awards":[{"id":"https://openalex.org/G3464728008","display_name":null,"funder_award_id":"1803240","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G848032724","display_name":null,"funder_award_id":"Science","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320310094","display_name":"University of Washington","ror":"https://ror.org/00cvxb145"}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4386981240.pdf"},"referenced_works_count":66,"referenced_works":["https://openalex.org/W1500435738","https://openalex.org/W1543068333","https://openalex.org/W1964010911","https://openalex.org/W1966528465","https://openalex.org/W1972944598","https://openalex.org/W1983715832","https://openalex.org/W1989299822","https://openalex.org/W1993754270","https://openalex.org/W2008896274","https://openalex.org/W2012660994","https://openalex.org/W2015854884","https://openalex.org/W2027974246","https://openalex.org/W2061822559","https://openalex.org/W2067191022","https://openalex.org/W2110884433","https://openalex.org/W2127422378","https://openalex.org/W2258950749","https://openalex.org/W2285468881","https://openalex.org/W2286180017","https://openalex.org/W2295124130","https://openalex.org/W2342249984","https://openalex.org/W2504691963","https://openalex.org/W2510334816","https://openalex.org/W2529922233","https://openalex.org/W2607310450","https://openalex.org/W2744260392","https://openalex.org/W2753791687","https://openalex.org/W2804537538","https://openalex.org/W2890169509","https://openalex.org/W2892072064","https://openalex.org/W2904469976","https://openalex.org/W2905511466","https://openalex.org/W2905906027","https://openalex.org/W2922522932","https://openalex.org/W2934585585","https://openalex.org/W2968182138","https://openalex.org/W2979417709","https://openalex.org/W2986382765","https://openalex.org/W2993327327","https://openalex.org/W2994716258","https://openalex.org/W2997835430","https://openalex.org/W3000877276","https://openalex.org/W3003257820","https://openalex.org/W3034396232","https://openalex.org/W3081941052","https://openalex.org/W3093292042","https://openalex.org/W3103145119","https://openalex.org/W3108318864","https://openalex.org/W3120715532","https://openalex.org/W3192634705","https://openalex.org/W3192937676","https://openalex.org/W3198462187","https://openalex.org/W3200324636","https://openalex.org/W3203507589","https://openalex.org/W4205586534","https://openalex.org/W4205683904","https://openalex.org/W4206982003","https://openalex.org/W4220920502","https://openalex.org/W4223550515","https://openalex.org/W4223589189","https://openalex.org/W4224948075","https://openalex.org/W4226136903","https://openalex.org/W4245716327","https://openalex.org/W4247105055","https://openalex.org/W4281713928","https://openalex.org/W6631872075"],"related_works":["https://openalex.org/W1516095885","https://openalex.org/W4231704780","https://openalex.org/W2158573927","https://openalex.org/W2398058485","https://openalex.org/W1981336497","https://openalex.org/W4206079007","https://openalex.org/W2108921801","https://openalex.org/W254965819","https://openalex.org/W3156231268","https://openalex.org/W4205365843"],"abstract_inverted_index":{"Mass-Suite":[0],"(MSS)":[1],"is":[2,172],"a":[3,77,86],"Python-based,":[4],"open-source":[5,71,138,180],"software":[6,72,139],"package":[7],"designed":[8],"to":[9,106,136,150],"analyze":[10],"high-resolution":[11],"mass":[12],"spectrometry":[13],"(HRMS)-based":[14],"non-targeted":[15],"analysis":[16,162,189],"(NTA)":[17],"data,":[18],"particularly":[19],"for":[20,33,164],"water":[21,165],"quality":[22,166],"assessment":[23],"and":[24,37,52,55,60,82,102,128,154,168,171],"other":[25,137],"environmental":[26,169],"applications.":[27],"MSS":[28,91,112,152,157],"provides":[29],"flexible,":[30],"user-defined":[31],"workflows":[32,163],"HRMS":[34,160],"data":[35,46,50,58,146,161,188],"processing":[36],"analysis,":[38],"including":[39],"both":[40],"basic":[41],"functions":[42,92],"(e.g.,":[43,73,99],"feature":[44,48,125],"extraction,":[45],"reduction,":[47],"annotation,":[49],"visualization,":[51],"statistical":[53],"analyses)":[54],"advanced":[56],"exploratory":[57],"mining":[59],"predictive":[61,103],"modeling":[62,104],"capabilities":[63,190],"that":[64],"are":[65,93,148],"not":[66],"provided":[67,149],"by":[68,95],"currently":[69],"available":[70,159],"unsupervised":[74],"clustering":[75,100],"analyses,":[76],"machine":[78,96],"learning-based":[79],"source":[80],"tracking":[81],"apportionment":[83],"tool).":[84],"As":[85,178],"key":[87],"advance,":[88],"most":[89],"core":[90],"supported":[94],"learning":[97],"algorithms":[98,101],"algorithms)":[105],"facilitate":[107],"function":[108],"accuracy":[109,127],"and/or":[110],"efficiency.":[111],"reliability":[113],"was":[114],"validated":[115],"with":[116,123,175,193],"mixed":[117],"chemical":[118],"standards":[119],"of":[120,132,144,186],"known":[121],"composition,":[122],"99.5%":[124],"extraction":[126],"~":[129],"52%":[130],"overlap":[131],"extracted":[133],"features":[134],"relative":[135],"tools.":[140],"Example":[141],"user":[142],"cases":[143],"laboratory":[145],"evaluation":[147,167],"illustrate":[151],"functionalities":[153],"demonstrate":[155],"reliability.":[156],"expands":[158],"forensics,":[170],"readily":[173],"integrated":[174],"existing":[176],"capabilities.":[177],"an":[179],"package,":[181],"we":[182],"anticipate":[183],"further":[184],"development":[185],"improved":[187],"in":[191],"collaboration":[192],"interested":[194],"users.":[195]},"counts_by_year":[{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":3}],"updated_date":"2026-03-20T23:20:44.827607","created_date":"2025-10-10T00:00:00"}
