SIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure information von Dührkop, Kai, Fleischauer, Markus, Ludwig, Marcus, Aksenov, Alexander A., Melnik, Alexey V., Meusel, Marvin, Dorrestein, Pieter C., Rousu, Juho, Böcker, Sebastian

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Mining molecular structure databases: Identification of small molecules based on fragmentation mass spectrometry data von Hufsky, Franziska, Böcker, Sebastian

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Searching molecular structure databases with tandem mass spectra using CSI: FingerID von Dührkop, Kai, Shen, Huibin, Meusel, Marvin, Rousu, Juho, Böcker, Sebastian

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High-confidence structural annotation of metabolites absent from spectral libraries von Hoffmann, Martin A., Nothias, Louis-Félix, Ludwig, Marcus, Fleischauer, Markus, Gentry, Emily C., Witting, Michael, Dorrestein, Pieter C., Dührkop, Kai, Böcker, Sebastian

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Systematic classification of unknown metabolites using high-resolution fragmentation mass spectra von Dührkop, Kai, Nothias, Louis-Félix, Fleischauer, Markus, Reher, Raphael, Ludwig, Marcus, Hoffmann, Martin A., Petras, Daniel, Gerwick, William H., Rousu, Juho, Dorrestein, Pieter C., Böcker, Sebastian

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Metabolite identification through multiple kernel learning on fragmentation trees von Shen, Huibin, Dührkop, Kai, Böcker, Sebastian, Rousu, Juho

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Current state-of-the-art of separation methods used in LC-MS based metabolomics and lipidomics von Harrieder, Eva-Maria, Kretschmer, Fleming, Böcker, Sebastian, Witting, Michael

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Computational mass spectrometry for metabolomics: Identification of metabolites and small molecules von Neumann, Steffen, Böcker, Sebastian

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Feature-based molecular networking in the GNPS analysis environment von Nothias, Louis-Félix, Petras, Daniel, Schmid, Robin, Dührkop, Kai, Rainer, Johannes, Sarvepalli, Abinesh, Protsyuk, Ivan, Ernst, Madeleine, Tsugawa, Hiroshi, Fleischauer, Markus, Aicheler, Fabian, Aksenov, Alexander A., Alka, Oliver, Allard, Pierre-Marie, Barsch, Aiko, Cachet, Xavier, Caraballo-Rodriguez, Andres Mauricio, Da Silva, Ricardo R., Dang, Tam, Garg, Neha, Gauglitz, Julia M., Gurevich, Alexey, Isaac, Giorgis, Jarmusch, Alan K., Kameník, Zdeněk, Kang, Kyo Bin, Kessler, Nikolas, Koester, Irina, Korf, Ansgar, Le Gouellec, Audrey, Ludwig, Marcus, Martin H., Christian, McCall, Laura-Isobel, McSayles, Jonathan, Meyer, Sven W., Mohimani, Hosein, Morsy, Mustafa, Moyne, Oriane, Neumann, Steffen, Neuweger, Heiko, Nguyen, Ngoc Hung, Nothias-Esposito, Melissa, Paolini, Julien, Phelan, Vanessa V., Pluskal, Tomáš, Quinn, Robert A., Rogers, Simon, Shrestha, Bindesh, Tripathi, Anupriya, van der Hooft, Justin J. J., Vargas, Fernando, Weldon, Kelly C., Witting, Michael, Yang, Heejung, Zhang, Zheng, Zubeil, Florian, Kohlbacher, Oliver, Böcker, Sebastian, Alexandrov, Theodore, Bandeira, Nuno, Wang, Mingxun, Dorrestein, Pieter C.

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Computational mass spectrometry for small-molecule fragmentation von Hufsky, Franziska, Scheubert, Kerstin, Böcker, Sebastian

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Computational mass spectrometry for small molecules von Scheubert, Kerstin, Hufsky, Franziska, Böcker, Sebastian

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Liquid-chromatography retention order prediction for metabolite identification von Bach, Eric, Szedmak, Sandor, Brouard, Céline, Böcker, Sebastian, Rousu, Juho

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Towards de novo identification of metabolites by analyzing tandem mass spectra von Böcker, Sebastian, Rasche, Florian

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Significance estimation for large scale metabolomics annotations by spectral matching von Scheubert, Kerstin, Hufsky, Franziska, Petras, Daniel, Wang, Mingxun, Nothias, Louis-Félix, Dührkop, Kai, Bandeira, Nuno, Dorrestein, Pieter C., Böcker, Sebastian

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Mass Difference Matching Unfolds Hidden Molecular Structures of Dissolved Organic Matter von Simon, Carsten, Dührkop, Kai, Petras, Daniel, Roth, Vanessa-Nina, Böcker, Sebastian, Dorrestein, Pieter C., Gleixner, Gerd

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Ion identity molecular networking for mass spectrometry-based metabolomics in the GNPS environment von Schmid, Robin, Petras, Daniel, Nothias, Louis-Félix, Wang, Mingxun, Aron, Allegra T., Jagels, Annika, Tsugawa, Hiroshi, Rainer, Johannes, Garcia-Aloy, Mar, Dührkop, Kai, Korf, Ansgar, Pluskal, Tomáš, Kameník, Zdeněk, Jarmusch, Alan K., Caraballo-Rodríguez, Andrés Mauricio, Weldon, Kelly C., Nothias-Esposito, Melissa, Aksenov, Alexander A., Bauermeister, Anelize, Albarracin Orio, Andrea, Grundmann, Carlismari O., Vargas, Fernando, Koester, Irina, Gauglitz, Julia M., Gentry, Emily C., Hövelmann, Yannick, Kalinina, Svetlana A., Pendergraft, Matthew A., Panitchpakdi, Morgan, Tehan, Richard, Le Gouellec, Audrey, Aleti, Gajender, Mannochio Russo, Helena, Arndt, Birgit, Hübner, Florian, Hayen, Heiko, Zhi, Hui, Raffatellu, Manuela, Prather, Kimberly A., Aluwihare, Lihini I., Böcker, Sebastian, McPhail, Kerry L., Humpf, Hans-Ulrich, Karst, Uwe, Dorrestein, Pieter C.

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Computing Fragmentation Trees from Tandem Mass Spectrometry Data von Rasche, Florian, Svatoš, Aleš, Maddula, Ravi Kumar, Böttcher, Christoph, Böcker, Sebastian

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Identifying the Unknowns by Aligning Fragmentation Trees von Rasche, Florian, Scheubert, Kerstin, Hufsky, Franziska, Zichner, Thomas, Kai, Marco, Svatoš, Aleš, Böcker, Sebastian

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New kids on the block: novel informatics methods for natural product discovery von Hufsky, Franziska, Scheubert, Kerstin, Böcker, Sebastian

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Predicting the Presence of Uncommon Elements in Unknown Biomolecules from Isotope Patterns von Meusel, Marvin, Hufsky, Franziska, Panter, Fabian, Krug, Daniel, Müller, Rolf, Böcker, Sebastian

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