{"id":50372,"identifier":"JUELICH-DATA/HIC98E","persistentUrl":"https://doi.org/10.26165/JUELICH-DATA/HIC98E","protocol":"doi","authority":"10.26165","publisher":"Jülich DATA","publicationDate":"2026-05-19","storageIdentifier":"s3://10.26165/JUELICH-DATA/HIC98E","datasetVersion":{"id":1213,"datasetId":50372,"datasetPersistentId":"doi:10.26165/JUELICH-DATA/HIC98E","storageIdentifier":"s3://10.26165/JUELICH-DATA/HIC98E","versionNumber":1,"versionMinorNumber":0,"versionState":"RELEASED","lastUpdateTime":"2026-05-19T09:44:19Z","releaseTime":"2026-05-19T09:44:19Z","createTime":"2026-05-04T10:43:15Z","license":"CC0","termsOfUse":"CC0 Waiver","fileAccessRequest":false,"metadataBlocks":{"citation":{"displayName":"Citation Metadata","fields":[{"typeName":"title","multiple":false,"typeClass":"primitive","value":"Scalable and Green Extraction of Enantiopure Sparteine from Lupinus Species: A Comparative E-Factor Study"},{"typeName":"author","multiple":true,"typeClass":"compound","value":[{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Sowa, Philipp"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Heinrich-Heine-University Düsseldorf"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0009-0007-4321-6046"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Loehrer, Marco"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"RWTH University Aachen"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0000-0002-3740-0855"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Beers, Ashley"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Heinrich-Heine-University Düsseldorf"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0009-0000-6400-4332"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Ophoven, Vera"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Heinrich-Heine-University Düsseldorf"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Henßen, Birgit"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Heinrich-Heine-University Düsseldorf, Forschungszentrum Jülich GmbH"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Klein, Andreas Sebastian"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Heinrich-Heine-University Düsseldorf"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0000-0001-8075-3480"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Pietruszka, Jörg"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Heinrich-Heine-University Düsseldorf, Forschungszentrum Jülich GmbH"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0000-0002-9819-889X"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Classen, Thomas"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Forschungszentrum Jülich GmbH"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0000-0002-3259-964X"}}]},{"typeName":"datasetContact","multiple":true,"typeClass":"compound","value":[{"datasetContactName":{"typeName":"datasetContactName","multiple":false,"typeClass":"primitive","value":"Classen, Thomas"},"datasetContactAffiliation":{"typeName":"datasetContactAffiliation","multiple":false,"typeClass":"primitive","value":"Forschungszentrum Jülich GmbH"},"datasetContactEmail":{"typeName":"datasetContactEmail","multiple":false,"typeClass":"primitive","value":"t.classen@fz-juelich.de"}}]},{"typeName":"dsDescription","multiple":true,"typeClass":"compound","value":[{"dsDescriptionValue":{"typeName":"dsDescriptionValue","multiple":false,"typeClass":"primitive","value":"<h1>Repository Preface</h1>\r\n<p>This repository contains curated chemical data and computational resources for several lupin alkaloids. Below is a summary of the primary compounds, their molecular formulas, sample identifiers (GC‑MS), and SMILES strings.</p>\r\n<hr>\r\n<h2>Compound Summary</h2>\r\n<dl>\r\n<dt><b>Name:</b> lupanine</dt>\r\n<dd><b>Molecular Formula:</b> C15H24N2O<br>\r\n<b>Sample Identifier (GC‑MS):</b> PSO0001_E22 Lupanine<br>\r\n<b>SMILES Code:</b> <code>O=C1CCC[C@@]2([H])N1C[C@@H]3C[C@H]2CN4[C@@]3([H])CCCC4</code></dd>\r\n\r\n<dt><b>Name:</b> sparteine</dt>\r\n<dd><b>Molecular Formula:</b> C15H26N2<br>\r\n<b>Sample Identifier (GC‑MS):</b> PSO0003_Sparteine<br>\r\n<b>SMILES Code:</b> <code>[H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@@]3([H])CCCC4)CCCC1</code></dd>\r\n\r\n<dt><b>Name:</b> 13α‑hydroxylupanine</dt>\r\n<dd><b>Molecular Formula:</b> C15H24N2O2<br>\r\n<b>Sample Identifier (GC‑MS):</b> PSO0001_ABE49_13α‑Hydroxylupanine<br>\r\n<b>SMILES Code:</b> <code>[H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@@]3([H])C[C@@H](O)CC4)C(CCC1)=O</code></dd>\r\n\r\n<dt><b>Name:</b> 12,13‑anhydrolupanine</dt>\r\n<dd><b>Molecular Formula:</b> C15H22N2O<br>\r\n<b>Sample Identifier (GC‑MS):</b> PSO0015_V07 SF 9‑11<br>\r\n<b>SMILES Code:</b> <code>O=C1CCCC2N1CC3CC2CN4C3C=CCC4</code></dd>\r\n\r\n<dt><b>Name:</b> 13,14‑anhydrolupanine</dt>\r\n<dd><b>Molecular Formula:</b> C15H22N2O<br>\r\n<b>Sample Identifier (GC‑MS):</b> PSO0015_V07 SF 5‑6<br>\r\n<b>SMILES Code:</b> <code>O=C1CCCC2N1CC3CC2CN4C3CC=CC4</code></dd>\r\n</dl>\r\n<hr>\r\n<h2>Available Data</h2>\r\n<ul>\r\n<li>Compound metadata (name, formula, GC‑MS identifier, SMILES) as listed above.</li>\r\n<li>Computational foundations for Environmental‑Factors (E+) located in the following folders:\r\n<ul>\r\n<li>Lupinus_albus</li>\r\n<li>Lupinus_angustifolius</li>\r\n<li>Lupinus_mutabilis</li>\r\n</ul>\r\n</li>\r\n<li>NMR spectra for the dehydro‑lupanine isomers stored in the <code>NMR</code> folder:\r\n<ul>\r\n<li>12,13‑dehydrolupanine</li>\r\n<li>13,14‑dehydrolupanine</li>\r\n</ul>\r\n</li>\r\n</ul>"},"dsDescriptionDate":{"typeName":"dsDescriptionDate","multiple":false,"typeClass":"primitive","value":"2026-05-04"}}]},{"typeName":"subject","multiple":true,"typeClass":"controlledVocabulary","value":["Chemistry"]},{"typeName":"keyword","multiple":true,"typeClass":"compound","value":[{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"alkaloids"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"sustainable chemistry"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"lupin"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"E-factor"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"sparteine"}}]},{"typeName":"depositor","multiple":false,"typeClass":"primitive","value":"Classen, Thomas"},{"typeName":"dateOfDeposit","multiple":false,"typeClass":"primitive","value":"2026-05-04"}]},"fzj":{"displayName":"FZJ Metadata","fields":[{"typeName":"institute","multiple":true,"typeClass":"controlledVocabulary","value":["IBG-1"]},{"typeName":"pof4","multiple":true,"typeClass":"controlledVocabulary","value":["Biological and environmental resources for sustainable use (POF4-2171)","Utilization of renewable carbon and energy sources and engineering of ecosystem functions (POF4-2172)"]}]}},"files":[{"label":"2026-05-04_PSO.7z","restricted":false,"version":1,"datasetVersionId":1213,"dataFile":{"id":50373,"persistentId":"","pidURL":"","filename":"2026-05-04_PSO.7z","contentType":"application/x-compressed","filesize":3626596,"storageIdentifier":"s3://juelich_data:19df2952126-e294c1247847","rootDataFileId":-1,"checksum":{"type":"SHA-256","value":"d500e9afa783338cac659895f4dc052b20775a8f7da09b1a112dff13dcb6d65a"},"creationDate":"2026-05-04"}}],"citation":"Sowa, Philipp; Loehrer, Marco; Beers, Ashley; Ophoven, Vera; Henßen, Birgit; Klein, Andreas Sebastian; Pietruszka, Jörg; Classen, Thomas, 2026, \"Scalable and Green Extraction of Enantiopure Sparteine from Lupinus Species: A Comparative E-Factor Study\", https://doi.org/10.26165/JUELICH-DATA/HIC98E, Jülich DATA, V1"}}