Mass spectral databases for LC/MS- and GC/MS-based metabolomics: State of the field and future prospects
Vinaixa, Maria, Schymanski, Emma L., Neumann, Steffen, Navarro, Miriam, Salek, Reza M., Yanes, Oscar
Published in TrAC, Trends in analytical chemistry (Regular ed.) (01.04.2016)
Published in TrAC, Trends in analytical chemistry (Regular ed.) (01.04.2016)
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Journal Article
Highly sensitive feature detection for high resolution LC/MS
Tautenhahn, Ralf, Böttcher, Christoph, Neumann, Steffen
Published in BMC bioinformatics (28.11.2008)
Published in BMC bioinformatics (28.11.2008)
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Journal Article
In silico fragmentation for computer assisted identification of metabolite mass spectra
Wolf, Sebastian, Schmidt, Stephan, Müller-Hannemann, Matthias, Neumann, Steffen
Published in BMC bioinformatics (22.03.2010)
Published in BMC bioinformatics (22.03.2010)
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Journal Article
CAMERA: An Integrated Strategy for Compound Spectra Extraction and Annotation of Liquid Chromatography/Mass Spectrometry Data Sets
Kuhl, Carsten, Tautenhahn, Ralf, Böttcher, Christoph, Larson, Tony R, Neumann, Steffen
Published in Analytical chemistry (Washington) (03.01.2012)
Published in Analytical chemistry (Washington) (03.01.2012)
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Journal Article
Mass spectrometry-based metabolomics: a guide for annotation, quantification and best reporting practices
Alseekh, Saleh, Aharoni, Asaph, Brotman, Yariv, Contrepois, Kévin, D’Auria, John, Ewald, Jan, C. Ewald, Jennifer, Fraser, Paul D., Giavalisco, Patrick, Hall, Robert D., Heinemann, Matthias, Link, Hannes, Luo, Jie, Neumann, Steffen, Nielsen, Jens, Perez de Souza, Leonardo, Saito, Kazuki, Sauer, Uwe, Schroeder, Frank C., Schuster, Stefan, Siuzdak, Gary, Skirycz, Aleksandra, Sumner, Lloyd W., Snyder, Michael P., Tang, Huiru, Tohge, Takayuki, Wang, Yulan, Wen, Weiwei, Wu, Si, Xu, Guowang, Zamboni, Nicola, Fernie, Alisdair R.
Published in Nature methods (01.07.2021)
Published in Nature methods (01.07.2021)
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Journal Article
Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag
Schymanski, Emma L., Kondić, Todor, Neumann, Steffen, Thiessen, Paul A., Zhang, Jian, Bolton, Evan E.
Published in Journal of cheminformatics (08.03.2021)
Published in Journal of cheminformatics (08.03.2021)
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Journal Article
Computational mass spectrometry for metabolomics: Identification of metabolites and small molecules
Neumann, Steffen, Böcker, Sebastian
Published in Analytical & bioanalytical chemistry (Print) (01.12.2010)
Published in Analytical & bioanalytical chemistry (Print) (01.12.2010)
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Journal Article
Conference Proceeding
IPO: a tool for automated optimization of XCMS parameters
Libiseller, Gunnar, Dvorzak, Michaela, Kleb, Ulrike, Gander, Edgar, Eisenberg, Tobias, Madeo, Frank, Neumann, Steffen, Trausinger, Gert, Sinner, Frank, Pieber, Thomas, Magnes, Christoph
Published in BMC bioinformatics (16.04.2015)
Published in BMC bioinformatics (16.04.2015)
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Journal Article
Critical assessment of alignment procedures for LC-MS proteomics and metabolomics measurements
Lange, Eva, Tautenhahn, Ralf, Neumann, Steffen, Gröpl, Clemens
Published in BMC bioinformatics (15.09.2008)
Published in BMC bioinformatics (15.09.2008)
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Journal Article
Metabolic drift in the aging nervous system is reflected in human cerebrospinal fluid
Peters, Kristian, Herman, Stephanie, Khoonsari, Payam Emami, Burman, Joachim, Neumann, Steffen, Kultima, Kim
Published in Scientific reports (22.09.2021)
Published in Scientific reports (22.09.2021)
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Journal Article
MetaboLights--an open-access general-purpose repository for metabolomics studies and associated meta-data
Haug, Kenneth, Salek, Reza M, Conesa, Pablo, Hastings, Janna, de Matos, Paula, Rijnbeek, Mark, Mahendraker, Tejasvi, Williams, Mark, Neumann, Steffen, Rocca-Serra, Philippe, Maguire, Eamonn, González-Beltrán, Alejandra, Sansone, Susanna-Assunta, Griffin, Julian L, Steinbeck, Christoph
Published in Nucleic acids research (01.01.2013)
Published in Nucleic acids research (01.01.2013)
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Journal Article
Effect-directed analysis supporting monitoring of aquatic environments — An in-depth overview
Brack, Werner, Ait-Aissa, Selim, Burgess, Robert M., Busch, Wibke, Creusot, Nicolas, Di Paolo, Carolina, Escher, Beate I., Mark Hewitt, L., Hilscherova, Klara, Hollender, Juliane, Hollert, Henner, Jonker, Willem, Kool, Jeroen, Lamoree, Marja, Muschket, Matthias, Neumann, Steffen, Rostkowski, Pawel, Ruttkies, Christoph, Schollee, Jennifer, Schymanski, Emma L., Schulze, Tobias, Seiler, Thomas-Benjamin, Tindall, Andrew J., De Aragão Umbuzeiro, Gisela, Vrana, Branislav, Krauss, Martin
Published in The Science of the total environment (15.02.2016)
Published in The Science of the total environment (15.02.2016)
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Journal Article
Natural variation of root exudates in Arabidopsis thaliana-linking metabolomic and genomic data
Mönchgesang, Susann, Strehmel, Nadine, Schmidt, Stephan, Westphal, Lore, Taruttis, Franziska, Müller, Erik, Herklotz, Siska, Neumann, Steffen, Scheel, Dierk
Published in Scientific reports (01.07.2016)
Published in Scientific reports (01.07.2016)
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Journal Article
Untargeted In Silico Compound Classification-A Novel Metabolomics Method to Assess the Chemodiversity in Bryophytes
Peters, Kristian, Balcke, Gerd, Kleinenkuhnen, Niklas, Treutler, Hendrik, Neumann, Steffen
Published in International journal of molecular sciences (23.03.2021)
Published in International journal of molecular sciences (23.03.2021)
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Journal Article
mzML—a Community Standard for Mass Spectrometry Data
Martens, Lennart, Chambers, Matthew, Sturm, Marc, Kessner, Darren, Levander, Fredrik, Shofstahl, Jim, Tang, Wilfred H., Römpp, Andreas, Neumann, Steffen, Pizarro, Angel D., Montecchi-Palazzi, Luisa, Tasman, Natalie, Coleman, Mike, Reisinger, Florian, Souda, Puneet, Hermjakob, Henning, Binz, Pierre-Alain, Deutsch, Eric W.
Published in Molecular & cellular proteomics (01.01.2011)
Published in Molecular & cellular proteomics (01.01.2011)
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Journal Article
Mass appeal: metabolite identification in mass spectrometry-focused untargeted metabolomics
Dunn, Warwick B., Erban, Alexander, Weber, Ralf J. M., Creek, Darren J., Brown, Marie, Breitling, Rainer, Hankemeier, Thomas, Goodacre, Royston, Neumann, Steffen, Kopka, Joachim, Viant, Mark R.
Published in Metabolomics (01.03.2013)
Published in Metabolomics (01.03.2013)
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Journal Article
Building blocks for automated elucidation of metabolites: machine learning methods for NMR prediction
Kuhn, Stefan, Egert, Björn, Neumann, Steffen, Steinbeck, Christoph
Published in BMC bioinformatics (25.09.2008)
Published in BMC bioinformatics (25.09.2008)
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Journal Article