{"id":46309,"identifier":"JUELICH-DATA/XNAIFH","persistentUrl":"https://doi.org/10.26165/JUELICH-DATA/XNAIFH","protocol":"doi","authority":"10.26165","publisher":"Jülich DATA","publicationDate":"2026-01-19","storageIdentifier":"s3://10.26165/JUELICH-DATA/XNAIFH","datasetVersion":{"id":1140,"datasetId":46309,"datasetPersistentId":"doi:10.26165/JUELICH-DATA/XNAIFH","storageIdentifier":"s3://10.26165/JUELICH-DATA/XNAIFH","versionNumber":1,"versionMinorNumber":0,"versionState":"RELEASED","lastUpdateTime":"2026-01-19T11:01:35Z","releaseTime":"2026-01-19T11:01:35Z","createTime":"2026-01-19T10:47:10Z","license":"CCBY","citationRequirements":"Sowa, Philipp; Gätgens, Jochem; Beers, Ashley; Pietruszka, Jörg; Noack, Stephan; Classen, Thomas, 2026, \"Replication Data for: Seed Ripening and Quinolizidine Alkaloid Dynamics in Lupinus mutabilis: From Gene Activity to Metabolite\", https://doi.org/10.26165/JUELICH-DATA/XNAIFH, Jülich DATA, DRAFT VERSION ","fileAccessRequest":false,"metadataBlocks":{"citation":{"displayName":"Citation Metadata","fields":[{"typeName":"title","multiple":false,"typeClass":"primitive","value":"Replication Data for: Seed Ripening and Quinolizidine Alkaloid Dynamics in Lupinus mutabilis: From Gene Activity to Metabolite"},{"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":"Gätgens, Jochem"},"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":"0000-0002-9232-180X"}},{"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":"Pietruszka, Jörg"},"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":"0000-0002-9819-889X"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Noack, Stephan"},"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":"0000-0001-9784-3626"}},{"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":"<h2>Dataset Description</h2>\r\n\r\n<p>This dataset comprises raw and processed spectral data obtained from multiple analytical techniques, including <strong>NMR (Nuclear Magnetic Resonance) spectroscopy</strong>, <strong>GC-ToF-MS (Gas Chromatography - Time-of-Flight Mass Spectrometry)</strong>, and <strong>GC-MS (Gas Chromatography - Mass Spectrometry)</strong>.</p>\r\n\r\n<h3>Included Data Types:</h3>\r\n<ul>\r\n  <li><strong>Compound numbering:</strong> The compound numbers are in accordance with the companion publication (<i>vide infra</i>).</li>\r\n  <li><strong>NMR Spectra:</strong> Both raw spectra and evaluated/processed spectral data are provided.</li>\r\n  <li><strong>GC-ToF-MS Data:</strong> High-resolution mass spectral data with time-of-flight detection.</li>\r\n  <li><strong>GC-MS Data:</strong> Conventional gas chromatography coupled with mass spectrometry data.</li>\r\n</ul>\r\n\r\n<h3>NIST-compliant Fragmentation Database</h3>\r\n<p>For the GC-ToF-MS data, a <em>NIST-compliant fragmentation database</em> is available for download. This database contains detailed fragmentation patterns for the following alkaloid compounds:</p>\r\n\r\n<dl>\r\n  <dt><strong>lupanine (13)</strong></dt>\r\n  <dd>Molecular Formula: C<sub>15</sub>H<sub>24</sub>N<sub>2</sub>O</dd>\r\n  <dd>Sample Identifier (GC-MS): PSO0001_E22 Lupanine</dd>\r\n  <dd>SMILES Code: <code>O=C1CCC[C@@]2([H])N1C[C@@H]3C[C@H]2CN4[C@@]3([H])CCCC4</code></dd>\r\n\r\n  <dt><strong>sparteine (14)</strong></dt>\r\n  <dd>Molecular Formula: C<sub>15</sub>H<sub>26</sub>N<sub>2</sub></dd>\r\n  <dd>Sample Identifier (GC-MS): PSO0003_Sparteine</dd>\r\n  <dd>SMILES Code: <code>[H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@@]3([H])CCCC4)CCCC1</code></dd>\r\n\r\n  <dt><strong>3β-hydroxylupanine (15)</strong></dt>\r\n  <dd>Molecular Formula: C<sub>15</sub>H<sub>24</sub>N<sub>2</sub>O<sub>2</sub></dd>\r\n  <dd>Sample Identifier (GC-MS): PSO0031_SF_12-14 3β-Hydroxylupanine</dd>\r\n  <dd>SMILES Code: <code>[H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@@]3([H])CCCC4)C([C@@H](O)CC1)=O</code></dd>\r\n\r\n  <dt><strong>13α-hydroxylupanine (16)</strong></dt>\r\n  <dd>Molecular Formula: C<sub>15</sub>H<sub>24</sub>N<sub>2</sub>O<sub>2</sub></dd>\r\n  <dd>Sample Identifier (GC-MS): PSO0001_ABE49_13α-Hydroxylupanine</dd>\r\n  <dd>SMILES Code: <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><strong>tetrahydrorhombifoline (17)</strong></dt>\r\n  <dd>Molecular Formula: C<sub>15</sub>H<sub>24</sub>N<sub>2</sub>O</dd>\r\n  <dd>Sample Identifier (GC-MS): PSO0004_E11 Tetrahydrorhombifoline</dd>\r\n  <dd>SMILES Code: <code>C=CCCN(C1[H])C[C@@H]2C[C@H]1CN3C(CCC[C@@]32[H])=O</code></dd>\r\n\r\n  <dt><strong>hydroxytetrahydrorhombifoline (18)</strong></dt>\r\n  <dd>Molecular Formula: C<sub>15</sub>H<sub>24</sub>N<sub>2</sub>O<sub>2</sub></dd>\r\n  <dd>Sample Identifier (GC-MS): PSO0004_E11 SF 16+20 Hydroxytetrahydrorhombifoline</dd>\r\n  <dd>SMILES Code: <code>C=CCCN(C1)C[C@@H]2C[C@H]1C(O)N3C(CCC[C@@]32[H])=O</code></dd>\r\n\r\n  <dt><strong>angustifoline (19)</strong></dt>\r\n  <dd>Molecular Formula: C<sub>14</sub>H<sub>22</sub>N<sub>2</sub>O</dd>\r\n  <dd>Sample Identifier (GC-MS): PSO0001_E22 Angustifoline</dd>\r\n  <dd>SMILES Code: <code>C=CCC1NC[C@@H]2C[C@H]1CN3C(CCC[C@@]32[H])=O</code></dd>\r\n\r\n  <dt><strong>isolupanine (20)</strong></dt>\r\n  <dd>Molecular Formula: C<sub>15</sub>H<sub>24</sub>N<sub>2</sub>O</dd>\r\n  <dd>Sample Identifier (GC-MS): PSO0027_ABE49 Isolupanine</dd>\r\n  <dd>SMILES Code: <code>[H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@]3([H])CCCC4)C(CCC1)=O</code></dd>\r\n</dl>\r\n\r\n<p>This comprehensive dataset enables detailed chemical characterization and identification of alkaloid compounds through complementary analytical methods and supports advanced data analysis workflows.</p>"},"dsDescriptionDate":{"typeName":"dsDescriptionDate","multiple":false,"typeClass":"primitive","value":"2026-01-19"}}]},{"typeName":"subject","multiple":true,"typeClass":"controlledVocabulary","value":["Chemistry","Medicine, Health and Life Sciences"]},{"typeName":"keyword","multiple":true,"typeClass":"compound","value":[{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"lupanine"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"sparteine"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"quinolizidine alkaloids"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"alkaloid profile"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"bitter lupins"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"NMR"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"GC-ToF-MS"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"GC-MS"}}]},{"typeName":"publication","multiple":true,"typeClass":"compound","value":[{"publicationCitation":{"typeName":"publicationCitation","multiple":false,"typeClass":"primitive","value":"Philipp Sowa, Marco Loehrer, Jochem Gätgens, Mansi Singh, Ashley Beers, Anika Wiese Klinkenberg, Sebastian Beier, Stephan Noack, Ulrich Schaffrath, Jörg Pietruszka, Thomas Classen*; Seed Ripening and Quinolizidine Alkaloid Dynamics in <i>Lupinus mutabilis</i>: From Gene Activity to Metabolite; Submitted"}}]},{"typeName":"depositor","multiple":false,"typeClass":"primitive","value":"Classen, Thomas"},{"typeName":"dateOfDeposit","multiple":false,"typeClass":"primitive","value":"2026-01-19"}]},"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":[{"description":"NIST-conform library for fragmentation and analysis of quinolizidine alkaloids.","label":"GC-ToF.7z","restricted":false,"version":1,"datasetVersionId":1140,"categories":["Data"],"dataFile":{"id":46312,"persistentId":"","pidURL":"","filename":"GC-ToF.7z","contentType":"application/x-compressed","filesize":176854,"description":"NIST-conform library for fragmentation and analysis of quinolizidine alkaloids.","storageIdentifier":"s3://juelich_data:19bd5e1e8a9-a5a58159977b","rootDataFileId":-1,"checksum":{"type":"SHA-256","value":"7a7ceb1db7dae63ebc0d0f4d752dd480b5635ac61095300379e51fbb64d9e087"},"creationDate":"2026-01-19"}},{"description":"GC-MS-chromatograms (major alkaloids)","label":"isolates_TIC.7z","restricted":false,"version":1,"datasetVersionId":1140,"categories":["Data"],"dataFile":{"id":46313,"persistentId":"","pidURL":"","filename":"isolates_TIC.7z","contentType":"application/x-compressed","filesize":833990,"description":"GC-MS-chromatograms (major alkaloids)","storageIdentifier":"s3://juelich_data:19bd5e2c4d3-f878ac6fe3ee","rootDataFileId":-1,"checksum":{"type":"SHA-256","value":"a7eb158425db5fa2dbaa8dec68c7df6d844ccebbfd1297579fff459e9a5f55ab"},"creationDate":"2026-01-19"}},{"description":"GC-MS-integrals, calibrations and raw data of figures (major alkaloids). 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