{"id":"https://openalex.org/W4293008641","doi":"https://doi.org/10.3390/a15090297","title":"SepFree NMF: A Toolbox for Analyzing the Kinetics of Sequential Spectroscopic Data","display_name":"SepFree NMF: A Toolbox for Analyzing the Kinetics of Sequential Spectroscopic Data","publication_year":2022,"publication_date":"2022-08-24","ids":{"openalex":"https://openalex.org/W4293008641","doi":"https://doi.org/10.3390/a15090297"},"language":"en","primary_location":{"id":"doi:10.3390/a15090297","is_oa":true,"landing_page_url":"https://doi.org/10.3390/a15090297","pdf_url":"https://www.mdpi.com/1999-4893/15/9/297/pdf?version=1661441219","source":{"id":"https://openalex.org/S190629608","display_name":"Algorithms","issn_l":"1999-4893","issn":["1999-4893"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Algorithms","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.mdpi.com/1999-4893/15/9/297/pdf?version=1661441219","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5059804594","display_name":"Renata Sechi","orcid":"https://orcid.org/0000-0002-9836-8297"},"institutions":[{"id":"https://openalex.org/I195893171","display_name":"Zuse Institute Berlin","ror":"https://ror.org/02eva5865","country_code":"DE","type":"facility","lineage":["https://openalex.org/I195893171"]},{"id":"https://openalex.org/I29770179","display_name":"Budapest University of Technology and Economics","ror":"https://ror.org/02w42ss30","country_code":"HU","type":"education","lineage":["https://openalex.org/I29770179"]}],"countries":["DE","HU"],"is_corresponding":true,"raw_author_name":"Renata Sechi","raw_affiliation_strings":["Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, 1111 Budapest, Hungary","Furukawa Electric Institute of Technology, 1158 Budapest, Hungary","Zuse Institute Berlin (ZIB), Takustr. 7, 14195 Berlin, Germany"],"affiliations":[{"raw_affiliation_string":"Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, 1111 Budapest, Hungary","institution_ids":["https://openalex.org/I29770179"]},{"raw_affiliation_string":"Furukawa Electric Institute of Technology, 1158 Budapest, Hungary","institution_ids":[]},{"raw_affiliation_string":"Zuse Institute Berlin (ZIB), Takustr. 7, 14195 Berlin, Germany","institution_ids":["https://openalex.org/I195893171"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040304386","display_name":"Konstantin Fackeldey","orcid":"https://orcid.org/0000-0002-4373-3672"},"institutions":[{"id":"https://openalex.org/I195893171","display_name":"Zuse Institute Berlin","ror":"https://ror.org/02eva5865","country_code":"DE","type":"facility","lineage":["https://openalex.org/I195893171"]},{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Konstantin Fackeldey","raw_affiliation_strings":["Institute for Mathematics, TU Berlin, Strasse des 17. Juni 135, 10623 Berlin, Germany","Zuse Institute Berlin (ZIB), Takustr. 7, 14195 Berlin, Germany"],"affiliations":[{"raw_affiliation_string":"Institute for Mathematics, TU Berlin, Strasse des 17. Juni 135, 10623 Berlin, Germany","institution_ids":["https://openalex.org/I4577782"]},{"raw_affiliation_string":"Zuse Institute Berlin (ZIB), Takustr. 7, 14195 Berlin, Germany","institution_ids":["https://openalex.org/I195893171"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008097124","display_name":"Surahit Chewle","orcid":"https://orcid.org/0000-0002-1428-349X"},"institutions":[{"id":"https://openalex.org/I1330165540","display_name":"Federal Institute For Materials Research and Testing","ror":"https://ror.org/03x516a66","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1330165540"]},{"id":"https://openalex.org/I195893171","display_name":"Zuse Institute Berlin","ror":"https://ror.org/02eva5865","country_code":"DE","type":"facility","lineage":["https://openalex.org/I195893171"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Surahit Chewle","raw_affiliation_strings":["Federal Institute for Materials Research and Testing (BAM), Richard-Willst\u00e4tter-Stra\u00dfe 11, 12489 Berlin, Germany","Zuse Institute Berlin (ZIB), Takustr. 7, 14195 Berlin, Germany"],"affiliations":[{"raw_affiliation_string":"Federal Institute for Materials Research and Testing (BAM), Richard-Willst\u00e4tter-Stra\u00dfe 11, 12489 Berlin, Germany","institution_ids":["https://openalex.org/I1330165540"]},{"raw_affiliation_string":"Zuse Institute Berlin (ZIB), Takustr. 7, 14195 Berlin, Germany","institution_ids":["https://openalex.org/I195893171"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5026501395","display_name":"Marcus Weber","orcid":"https://orcid.org/0000-0003-3939-410X"},"institutions":[{"id":"https://openalex.org/I195893171","display_name":"Zuse Institute Berlin","ror":"https://ror.org/02eva5865","country_code":"DE","type":"facility","lineage":["https://openalex.org/I195893171"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Marcus Weber","raw_affiliation_strings":["Zuse Institute Berlin (ZIB), Takustr. 7, 14195 Berlin, Germany"],"affiliations":[{"raw_affiliation_string":"Zuse Institute Berlin (ZIB), Takustr. 7, 14195 Berlin, Germany","institution_ids":["https://openalex.org/I195893171"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5059804594"],"corresponding_institution_ids":["https://openalex.org/I195893171","https://openalex.org/I29770179"],"apc_list":{"value":1400,"currency":"CHF","value_usd":1515},"apc_paid":{"value":1400,"currency":"CHF","value_usd":1515},"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.08716217,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"15","issue":"9","first_page":"297","last_page":"297"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9987999796867371,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9987999796867371,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11324","display_name":"Spectroscopy Techniques in Biomedical and Chemical Research","score":0.9962000250816345,"subfield":{"id":"https://openalex.org/subfields/1304","display_name":"Biophysics"},"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/T10640","display_name":"Spectroscopy and Chemometric Analyses","score":0.9955999851226807,"subfield":{"id":"https://openalex.org/subfields/1602","display_name":"Analytical Chemistry"},"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/non-negative-matrix-factorization","display_name":"Non-negative matrix factorization","score":0.8164355158805847},{"id":"https://openalex.org/keywords/matrix-decomposition","display_name":"Matrix decomposition","score":0.7083351016044617},{"id":"https://openalex.org/keywords/factorization","display_name":"Factorization","score":0.5658468008041382},{"id":"https://openalex.org/keywords/computation","display_name":"Computation","score":0.5135858058929443},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5119653940200806},{"id":"https://openalex.org/keywords/dimension","display_name":"Dimension (graph theory)","score":0.5108615756034851},{"id":"https://openalex.org/keywords/rank","display_name":"Rank (graph theory)","score":0.4944343566894531},{"id":"https://openalex.org/keywords/matrix","display_name":"Matrix (chemical analysis)","score":0.43851161003112793},{"id":"https://openalex.org/keywords/markov-process","display_name":"Markov process","score":0.4282280504703522},{"id":"https://openalex.org/keywords/markov-chain","display_name":"Markov chain","score":0.4278859794139862},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.40596795082092285},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.366106241941452},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.3554421067237854},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.1657811403274536},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.1472453474998474},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.13805973529815674},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.1169922947883606},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.08617553114891052}],"concepts":[{"id":"https://openalex.org/C152671427","wikidata":"https://www.wikidata.org/wiki/Q10843505","display_name":"Non-negative matrix factorization","level":4,"score":0.8164355158805847},{"id":"https://openalex.org/C42355184","wikidata":"https://www.wikidata.org/wiki/Q1361088","display_name":"Matrix decomposition","level":3,"score":0.7083351016044617},{"id":"https://openalex.org/C187834632","wikidata":"https://www.wikidata.org/wiki/Q188804","display_name":"Factorization","level":2,"score":0.5658468008041382},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.5135858058929443},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5119653940200806},{"id":"https://openalex.org/C33676613","wikidata":"https://www.wikidata.org/wiki/Q13415176","display_name":"Dimension (graph theory)","level":2,"score":0.5108615756034851},{"id":"https://openalex.org/C164226766","wikidata":"https://www.wikidata.org/wiki/Q7293202","display_name":"Rank (graph theory)","level":2,"score":0.4944343566894531},{"id":"https://openalex.org/C106487976","wikidata":"https://www.wikidata.org/wiki/Q685816","display_name":"Matrix (chemical analysis)","level":2,"score":0.43851161003112793},{"id":"https://openalex.org/C159886148","wikidata":"https://www.wikidata.org/wiki/Q176645","display_name":"Markov process","level":2,"score":0.4282280504703522},{"id":"https://openalex.org/C98763669","wikidata":"https://www.wikidata.org/wiki/Q176645","display_name":"Markov chain","level":2,"score":0.4278859794139862},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.40596795082092285},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.366106241941452},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3554421067237854},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.1657811403274536},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1472453474998474},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.13805973529815674},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.1169922947883606},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.08617553114891052},{"id":"https://openalex.org/C158693339","wikidata":"https://www.wikidata.org/wiki/Q190524","display_name":"Eigenvalues and eigenvectors","level":2,"score":0.0},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.3390/a15090297","is_oa":true,"landing_page_url":"https://doi.org/10.3390/a15090297","pdf_url":"https://www.mdpi.com/1999-4893/15/9/297/pdf?version=1661441219","source":{"id":"https://openalex.org/S190629608","display_name":"Algorithms","issn_l":"1999-4893","issn":["1999-4893"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Algorithms","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:bc19c44a681e4a48ad1e5f57abef55c6","is_oa":true,"landing_page_url":"https://doaj.org/article/bc19c44a681e4a48ad1e5f57abef55c6","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":"Algorithms, Vol 15, Iss 9, p 297 (2022)","raw_type":"article"},{"id":"pmh:oai:mdpi.com:/1999-4893/15/9/297/","is_oa":true,"landing_page_url":"https://dx.doi.org/10.3390/a15090297","pdf_url":null,"source":{"id":"https://openalex.org/S4306400947","display_name":"MDPI (MDPI AG)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210097602","host_organization_name":"Multidisciplinary Digital Publishing Institute (Switzerland)","host_organization_lineage":["https://openalex.org/I4210097602"],"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":"Algorithms; Volume 15; Issue 9; Pages: 297","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.3390/a15090297","is_oa":true,"landing_page_url":"https://doi.org/10.3390/a15090297","pdf_url":"https://www.mdpi.com/1999-4893/15/9/297/pdf?version=1661441219","source":{"id":"https://openalex.org/S190629608","display_name":"Algorithms","issn_l":"1999-4893","issn":["1999-4893"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Algorithms","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G5714628494","display_name":null,"funder_award_id":"EXC-2046/1, project ID 390685689","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"}],"funders":[{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4293008641.pdf","grobid_xml":"https://content.openalex.org/works/W4293008641.grobid-xml"},"referenced_works_count":28,"referenced_works":["https://openalex.org/W1524090374","https://openalex.org/W1591018827","https://openalex.org/W1755530222","https://openalex.org/W1813688020","https://openalex.org/W1971923872","https://openalex.org/W2022321246","https://openalex.org/W2036505120","https://openalex.org/W2055772444","https://openalex.org/W2070801978","https://openalex.org/W2073340994","https://openalex.org/W2084333107","https://openalex.org/W2088941628","https://openalex.org/W2099131014","https://openalex.org/W2124172487","https://openalex.org/W2158422038","https://openalex.org/W2254613077","https://openalex.org/W2497813126","https://openalex.org/W2498401753","https://openalex.org/W2735539461","https://openalex.org/W2766560513","https://openalex.org/W2905501965","https://openalex.org/W2991346568","https://openalex.org/W3104884253","https://openalex.org/W3122642863","https://openalex.org/W3214853860","https://openalex.org/W3215020282","https://openalex.org/W4240788980","https://openalex.org/W6785848415"],"related_works":["https://openalex.org/W2127243424","https://openalex.org/W4390394189","https://openalex.org/W2037504162","https://openalex.org/W2539013788","https://openalex.org/W2792706544","https://openalex.org/W1568451138","https://openalex.org/W2156699640","https://openalex.org/W2045265907","https://openalex.org/W2972997031","https://openalex.org/W34555840"],"abstract_inverted_index":{"This":[0,188],"work":[1],"addresses":[2],"the":[3,7,46,50,66,77,85,91,97,107,116,121,124,130,136,142,162,170,181,185,191],"problem":[4],"of":[5,9,33,49,87,93,118,123,151,155,164,184,199],"determining":[6,115],"number":[8,92,117,154,163],"components":[10,119],"from":[11,103,129,141],"sequential":[12],"spectroscopic":[13],"data":[14,26],"analyzed":[15],"by":[16,132],"non-negative":[17],"matrix":[18,31],"factorization":[19,138],"without":[20,179],"separability":[21],"assumption":[22],"(SepFree":[23],"NMF).":[24],"These":[25],"are":[27,146],"stored":[28],"in":[29,96],"a":[30,60,112,152],"M":[32,70],"dimension":[34],"\u201cmeasured":[35,38],"times\u201d":[36],"versus":[37],"wavenumbers\u201d":[39],"and":[40,52,68,80,173,202],"can":[41,175],"be":[42,101],"decomposed":[43],"to":[44,64,100,148,169],"obtain":[45],"spectral":[47],"fingerprints":[48,79],"states":[51,95],"their":[53,82],"evolution":[54],"over":[55],"time.":[56],"SepFree":[57],"NMF":[58],"assumes":[59],"memoryless":[61],"(Markovian)":[62],"process":[63],"underline":[65],"dynamics":[67],"decomposes":[69],"so":[71],"that":[72],"M=WH,":[73],"with":[74,120],"W":[75],"representing":[76],"components\u2019":[78],"H":[81],"kinetics.":[83],"However,":[84],"rank":[86],"this":[88,158],"decomposition":[89],"(i.e.,":[90],"physical":[94],"process)":[98],"has":[99],"guessed":[102],"pre-existing":[104],"knowledge":[105],"on":[106],"observed":[108,171],"process.":[109],"We":[110],"propose":[111],"measure":[113],"for":[114],"computation":[122],"minimal":[125],"memory":[126],"effect":[127],"resulting":[128],"decomposition;":[131],"quantifying":[133],"how":[134],"much":[135],"obtained":[137],"is":[139],"deviating":[140],"Markovian":[143],"property,":[144],"we":[145,160,174],"able":[147],"score":[149],"factorizations":[150],"different":[153,165],"components.":[156,187],"In":[157],"way,":[159],"estimate":[161],"entities":[166],"which":[167],"contribute":[168],"system,":[172],"extract":[176],"kinetic":[177],"information":[178],"knowing":[180],"characteristic":[182],"spectra":[183],"single":[186],"manuscript":[189],"provides":[190],"mathematical":[192],"background":[193],"as":[194,196],"well":[195],"an":[197],"analysis":[198],"computer":[200],"generated":[201],"experimental":[203],"sequentially":[204],"measured":[205],"Raman":[206],"spectra.":[207]},"counts_by_year":[],"updated_date":"2026-04-12T07:58:50.170612","created_date":"2022-08-25T00:00:00"}