The Critical Assessment of Small Molecule Identification (CASMI): Challenges Solutions

Por Schymanski, Emma L., Neumann, Steffen
Publicado em 2013

CASMI: And the Winner is ..

Por Schymanski, Emma L., Neumann, Steffen
Publicado em 2013

Small Molecule Identification with MOLGEN and Mass Spectrometry

Por Meringer, Markus, Schymanski, Emma L.
Publicado em 2013

Open Science for Identifying “Known Unknown” Chemicals

Por Schymanski, Emma L., Williams, Antony J.
Publicado no Environ Sci Technol (2017)

Solving CASMI 2013 with MetFrag, MetFusion and MOLGEN-MS/MS

Por Schymanski, Emma L., Gerlich, Michael, Ruttkies, Christoph, Neumann, Steffen
Publicado no Mass Spectrom (Tokyo) (2014)

MetFrag relaunched: incorporating strategies beyond in silico fragmentation

Por Ruttkies, Christoph, Schymanski, Emma L., Wolf, Sebastian, Hollender, Juliane, Neumann, Steffen
Publicado no J Cheminform (2016)

Annotating Nontargeted LC-HRMS/MS Data with Two Complementary Tandem Mass Spectral Libraries

Por Oberacher, Herbert, Reinstadler, Vera, Kreidl, Marco, Stravs, Michael A., Hollender, Juliane, Schymanski, Emma L.
Publicado no Metabolites (2018)

“MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies

Por McEachran, Andrew D., Mansouri, Kamel, Grulke, Chris, Schymanski, Emma L., Ruttkies, Christoph, Williams, Antony J.
Publicado no J Cheminform (2018)

Mind the Gap: Mapping Mass Spectral Databases in Genome-Scale Metabolic Networks Reveals Poorly Covered Areas

Por Frainay, Clément, Schymanski, Emma L., Neumann, Steffen, Merlet, Benjamin, Salek, Reza M., Jourdan, Fabien, Yanes, Oscar
Publicado no Metabolites (2018)

Supporting non-target identification by adding hydrogen deuterium exchange MS/MS capabilities to MetFrag

Por Ruttkies, Christoph, Schymanski, Emma L., Strehmel, Nadine, Hollender, Juliane, Neumann, Steffen, Williams, Antony J., Krauss, Martin
Publicado no Anal Bioanal Chem (2019)

Nontarget Screening Reveals Time Trends of Polar Micropollutants in a Riverbank Filtration System

Por Albergamo, Vittorio, Schollée, Jennifer E., Schymanski, Emma L., Helmus, Rick, Timmer, Harrie, Hollender, Juliane, de Voogt, Pim
Publicado no Environ Sci Technol (2019)

Integrating ion mobility spectrometry into mass spectrometry-based exposome measurements: what can it add and how far can it go?

Por Metz, Thomas O, Baker, Erin S, Schymanski, Emma L, Renslow, Ryan S, Thomas, Dennis G, Causon, Tim J, Webb, Ian K, Hann, Stephan, Smith, Richard D, Teeguarden, Justin G
Publicado no Bioanalysis (2017)

Critical Assessment of Small Molecule Identification 2016: automated methods

Por Schymanski, Emma L., Ruttkies, Christoph, Krauss, Martin, Brouard, Céline, Kind, Tobias, Dührkop, Kai, Allen, Felicity, Vaniya, Arpana, Verdegem, Dries, Böcker, Sebastian, Rousu, Juho, Shen, Huibin, Tsugawa, Hiroshi, Sajed, Tanvir, Fiehn, Oliver, Ghesquière, Bart, Neumann, Steffen
Publicado no J Cheminform (2017)

Retention Projection Enables Accurate Calculation of Liquid Chromatographic Retention Times Across Labs and Methods

Por Abate-Pella, Daniel, Freund, Dana M., Ma, Yan, Simón-Manso, Yamil, Hollender, Juliane, Broeckling, Corey D., Huhman, David V., Krokhin, Oleg V., Stoll, Dwight R., Hegeman, Adrian D., Kind, Tobias, Fiehn, Oliver, Schymanski, Emma L., Prenni, Jessica E., Sumner, Lloyd W., Boswell, Paul G.
Publicado no J Chromatogr A (2015)

SPLASH, A hashed identifier for mass spectra

Por Wohlgemuth, Gert, Mehta, Sajjan S., Mejia, Ramon F., Neumann, Steffen, Pedrosa, Diego, Pluskal, Tomáš, Schymanski, Emma L., Willighagen, Egon L., Wilson, Michael, Wishart, David S., Arita, Masanori, Dorrestein, Pieter C., Bandeira, Nuno, Wang, Mingxun, Schulze, Tobias, Salek, Reza M., Steinbeck, Christoph, Nainala, Venkata Chandrasekhar, Mistrik, Robert, Nishioka, Takaaki, Fiehn, Oliver
Publicado no Nat Biotechnol (2016)

Expanding the use of spectral libraries in proteomics

Por Deutsch, Eric W., Perez-Riverol, Yasset, Chalkley, Robert J., Wilhelm, Mathias, Tate, Stephen, Sachsenberg, Timo, Walzer, Mathias, Käll, Lukas, Delanghe, Bernard, Böcker, Sebastian, Schymanski, Emma L., Wilmes, Paul, Dorfer, Viktoria, Kuster, Bernhard, Volders, Pieter-Jan, Jehmlich, Nico, Vissers, Johannes P.C., Wolan, Dennis W., Wang, Ana Y., Mendoza, Luis, Shofstahl, Jim, Dowsey, Andrew W., Griss, Johannes, Salek, Reza M., Neumann, Steffen, Binz, Pierre-Alain, Lam, Henry, Vizcaíno, Juan Antonio, Bandeira, Nuno, Röst, Hannes
Publicado no J Proteome Res (2018)