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"MS-Ready" structures for non-targeted high-resolution mass spectrometry screening studies., , , , , and . J. Cheminformatics, 10 (1): 45:1-45:16 (2018)Computational Metabolomics: From Cheminformatics to Machine Learning (Dagstuhl Seminar 20051)., , , and . Dagstuhl Reports, 10 (1): 144-159 (2020)Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data., , and . Nat. Mac. Intell., 4 (12): 1224-1237 (December 2022)Computational Metabolomics (Dagstuhl Seminar 15492)., , and . Dagstuhl Reports, 5 (11): 180-192 (2015)FAIR chemical structures in the Journal of Cheminformatics., and . J. Cheminformatics, 13 (1): 50 (2021)Paths to Cheminformatics: Q&A with Norberto Sánchez-Cruz and Emma Schymanski., and . J. Cheminformatics, 14 (1): 51 (2022)MetFrag relaunched: incorporating strategies beyond in silico fragmentation., , , , and . J. Cheminformatics, 8 (1): 3:1-3:16 (2016)Computational Metabolomics: Identification, Interpretation, Imaging (Dagstuhl Seminar 17491)., , , and . Dagstuhl Reports, 7 (12): 1-17 (2017)An algorithm to classify homologous series within compound datasets., , , and . J. Cheminformatics, 14 (1): 85 (2022)Mathematical Chemistry and Chemoinformatics - Structure Generation, Elucidation and Quantitative Structure-Property Relationships., , , , and . de Gruyter, (2013)