{"@context":"http://schema.org","@type":"Dataset","@id":"https://doi.org/10.26165/JUELICH-DATA/HIC98E","identifier":"https://doi.org/10.26165/JUELICH-DATA/HIC98E","name":"Scalable and Green Extraction of Enantiopure Sparteine from Lupinus Species: A Comparative E-Factor Study","creator":[{"name":"Sowa, Philipp","affiliation":"Heinrich-Heine-University Düsseldorf","@id":"https://orcid.org/0009-0007-4321-6046","identifier":"https://orcid.org/0009-0007-4321-6046"},{"name":"Loehrer, Marco","affiliation":"RWTH University Aachen","@id":"https://orcid.org/0000-0002-3740-0855","identifier":"https://orcid.org/0000-0002-3740-0855"},{"name":"Beers, Ashley","affiliation":"Heinrich-Heine-University Düsseldorf","@id":"https://orcid.org/0009-0000-6400-4332","identifier":"https://orcid.org/0009-0000-6400-4332"},{"name":"Ophoven, Vera","affiliation":"Heinrich-Heine-University Düsseldorf"},{"name":"Henßen, Birgit","affiliation":"Heinrich-Heine-University Düsseldorf, Forschungszentrum Jülich GmbH"},{"name":"Klein, Andreas Sebastian","affiliation":"Heinrich-Heine-University Düsseldorf","@id":"https://orcid.org/0000-0001-8075-3480","identifier":"https://orcid.org/0000-0001-8075-3480"},{"name":"Pietruszka, Jörg","affiliation":"Heinrich-Heine-University Düsseldorf, Forschungszentrum Jülich GmbH","@id":"https://orcid.org/0000-0002-9819-889X","identifier":"https://orcid.org/0000-0002-9819-889X"},{"name":"Classen, Thomas","affiliation":"Forschungszentrum Jülich GmbH","@id":"https://orcid.org/0000-0002-3259-964X","identifier":"https://orcid.org/0000-0002-3259-964X"}],"author":[{"name":"Sowa, Philipp","affiliation":"Heinrich-Heine-University Düsseldorf","@id":"https://orcid.org/0009-0007-4321-6046","identifier":"https://orcid.org/0009-0007-4321-6046"},{"name":"Loehrer, Marco","affiliation":"RWTH University Aachen","@id":"https://orcid.org/0000-0002-3740-0855","identifier":"https://orcid.org/0000-0002-3740-0855"},{"name":"Beers, Ashley","affiliation":"Heinrich-Heine-University Düsseldorf","@id":"https://orcid.org/0009-0000-6400-4332","identifier":"https://orcid.org/0009-0000-6400-4332"},{"name":"Ophoven, Vera","affiliation":"Heinrich-Heine-University Düsseldorf"},{"name":"Henßen, Birgit","affiliation":"Heinrich-Heine-University Düsseldorf, Forschungszentrum Jülich GmbH"},{"name":"Klein, Andreas Sebastian","affiliation":"Heinrich-Heine-University Düsseldorf","@id":"https://orcid.org/0000-0001-8075-3480","identifier":"https://orcid.org/0000-0001-8075-3480"},{"name":"Pietruszka, Jörg","affiliation":"Heinrich-Heine-University Düsseldorf, Forschungszentrum Jülich GmbH","@id":"https://orcid.org/0000-0002-9819-889X","identifier":"https://orcid.org/0000-0002-9819-889X"},{"name":"Classen, Thomas","affiliation":"Forschungszentrum Jülich GmbH","@id":"https://orcid.org/0000-0002-3259-964X","identifier":"https://orcid.org/0000-0002-3259-964X"}],"datePublished":"2026-05-19","dateModified":"2026-05-19","version":"1","description":["Repository Preface 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.  Compound Summary  Name: lupanine Molecular Formula: C15H24N2O Sample Identifier (GC‑MS): PSO0001_E22 Lupanine SMILES Code: O=C1CCC[C@@]2([H])N1C[C@@H]3C[C@H]2CN4[C@@]3([H])CCCC4 Name: sparteine Molecular Formula: C15H26N2 Sample Identifier (GC‑MS): PSO0003_Sparteine SMILES Code: [H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@@]3([H])CCCC4)CCCC1 Name: 13α‑hydroxylupanine Molecular Formula: C15H24N2O2 Sample Identifier (GC‑MS): PSO0001_ABE49_13α‑Hydroxylupanine SMILES Code: [H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@@]3([H])C[C@@H](O)CC4)C(CCC1)=O Name: 12,13‑anhydrolupanine Molecular Formula: C15H22N2O Sample Identifier (GC‑MS): PSO0015_V07 SF 9‑11 SMILES Code: O=C1CCCC2N1CC3CC2CN4C3C=CCC4 Name: 13,14‑anhydrolupanine Molecular Formula: C15H22N2O Sample Identifier (GC‑MS): PSO0015_V07 SF 5‑6 SMILES Code: O=C1CCCC2N1CC3CC2CN4C3CC=CC4   Available Data  Compound metadata (name, formula, GC‑MS identifier, SMILES) as listed above. Computational foundations for Environmental‑Factors (E+) located in the following folders:  Lupinus_albus Lupinus_angustifolius Lupinus_mutabilis   NMR spectra for the dehydro‑lupanine isomers stored in the NMR folder:  12,13‑dehydrolupanine 13,14‑dehydrolupanine"],"keywords":["Chemistry","alkaloids","sustainable chemistry","lupin","E-factor","sparteine"],"license":{"@type":"Dataset","text":"CC0","url":"https://creativecommons.org/publicdomain/zero/1.0/"},"includedInDataCatalog":{"@type":"DataCatalog","name":"Jülich DATA","url":"https://data.fz-juelich.de"},"publisher":{"@type":"Organization","name":"Jülich DATA"},"provider":{"@type":"Organization","name":"Jülich DATA"},"distribution":[{"@type":"DataDownload","name":"2026-05-04_PSO.7z","fileFormat":"application/x-compressed","contentSize":3626596,"contentUrl":"https://data.fz-juelich.de/api/access/datafile/50373"}]}