Altenburger, R., Ait-Aissa, S., Antczak, P., Backhaus, T., Barceló, D., Seiler, T.-B., Brion, F., Busch, W., Chipman, K., López de Alda, M., de Aragão Umbuzeiro, G., Escher, B. I., Falciani, F., Faust, M., Focks, A., Hilscherova, K., Hollender, J., Hollert, H., Jäger, F., Jahnke, A., Kortenkamp, A., Krauss, M., Lemkine, G. F., Munthe, J., Neumann, S., Schymanski, E. L., Scrimshaw, M., Segner, H., Slobodnik, J., Smedes, F., Kughathas, S., Teodorovic, I., Tindall, A. J., Tollefsen, K. E., Walz, K.-H., Williams, T. D., Van den Brink, P. J., van Gils, J., Vrana, B., Zhang, X. & Brack, W. Future water quality monitoring — Adapting tools to deal with mixtures of pollutants in water resource management Sci Total Environ 512–513, 540–551, (2015) DOI: 10.1016/j.scitotenv.2014.12.057

Moreno, P., Beisken, S., Harsha, B., Muthukrishnan, V., Tudose, I., Dekker, A., Dornfeldt, S., Taruttis, F., Grosse, I., Hastings, J., Neumann, S. & Steinbeck, C. BiNChE: A web tool and library for chemical enrichment analysis based on the ChEBI ontology BMC Bioinformatics 16, 56, (2015) DOI: 10.1186/s12859-015-0486-3

Brack, W., Altenburger, R., Schüürmann, G., Krauss, M., López Herráez, D., van Gils, J., Slobodnik, J., Munthe, J., Gawlik, B. M., van Wezel, A., Schriks, M., Hollender, J., Tollefsen, K. E., Mekenyan, O., Dimitrov, S., Bunke, D., Cousins, I., Posthuma, L., van den Brink, P. J., López de Alda, M., Barceló, D., Faust, M., Kortenkamp, A., Scrimshaw, M., Ignatova, S., Engelen, G., Massmann, G., Lemkine, G., Teodorovic, I., Walz, K.-H., Dulio, V., Jonker, M. T.O., Jäger, F., Chipman, K., Falciani, F., Liska, I., Rooke, D., Zhang, X., Hollert, H., Vrana, B., Hilscherova, K., Kramer, K., Neumann, S., Hammerbacher, R., Backhaus, T., Mack, J., Segner, H., Escher, B. & de Aragão Umbuzeiro, G. The SOLUTIONS project: Challenges and responses for present and future emerging pollutants in land and water resources management Science total Environ 503-504, 22-31, (2015) DOI: 10.1016/j.scitotenv.2014.05.143

Libiseller, G., Dvorzak, M., Kleb, U., Gander, E., Eisenberg, T., Madeo, F., Neumann, S., Trausinger, G., Sinner, F., Pieber, T. & Magnes, C. IPO: a tool for automated optimization of XCMS parameters BMC Bioinformatics 16, 118, (2015) DOI: 10.1186/s12859-015-0562-8

Griss, J., Jones, A. R., Sachsenberg, T., Walzer, M., Gatto, L., Hartler, J., Thallinger, G. G., Salek, R. M., Steinbeck, C., Neuhauser, N., Cox, J., Neumann, S., Fan, J., Reisinger, F., Xu, Q.-W., del Toro, N., Perez-Riverol, Y., Ghali, F., Bandeira, N., Xenarios, I., Kohlbacher, O., Vizcaino, J. A. & Hermjakob, H. The mzTab Data Exchange Format: communicating MS-based proteomics and metabolomics experimental results to a wider audience Molecular & Cellular Proteomics 13, 2765-2775, (2014) DOI: 10.1074/mcp.O113.036681

González-Beltrán, A., Neumann, S., Maguire, E., Sansone, S.-A. & Rocca-Serra, P. The Risa R/Bioconductor package: integrative data analysis from experimental metadata and back again. BMC Bioinformatics 15 (Suppl 1), S:11, (2014) DOI: 10.1186/1471-2105-15-S1-S11

Stanstrup, J., Gerlich, M., Dragsted, L.O. & Neumann, S. Metabolite profiling and beyond: approaches for the rapid processing and annotiation of human blood serum mass spectrometry data. Anal Bioanal Chem 405, 5037-5048, (2013) DOI: 10.1007/s00216-013-6954-6

Neumann, S., Rasche, F., Wolf, S. & Böcker, S. Metabolite Identification and Computational Mass Spectrometry.. In: The Handbook of Plant Metabolomics, Metabolite Profiling and Networking. (Weckwerth, W. & Kahl, G.). Wiley-VCH 289-303, (2013) ISBN: 978-3-527-32777-5 DOI: 10.1002/9783527669882.ch16

Schymanski E.L. & Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabilotes 3(3), 517-538, (2013) DOI: 10.3390/metabo3030517

Dunn, W.B., Erban, A., Weber, R.J.M., Creek, D.J., Brown, M., Breitling,R., Hankemeier, T., Goodacre, R., Neumann, S. & Kopka, J. Mass appeal: metabolite identification in mass spectrometry-focused untargeted metabolomics Metabolomics (2012) DOI: 10.1007/s11306-012-0434-4

Deutsch, E.W., Chambers, M., Neumann, S., Levander, F., Binz, P.-A., Shofstahl, J., Campbell, D.S., Mendoza, L., Ovelleiro, D., Helsens, K., Martens, L., Aebersold, R., Moritz, R.L. & Brusniak, M.-Y. TraML: a standard format for exchange of selected reaction monitoring transition lists Mol Cell Proteomics 11(4), (2012) DOI: 10.1074/mcp.R111.015040

Neumann, S., Thum, A. & Böttcher, C. Nearline acquisition and processing of liquid chromatography-tandem mass spectrometry data Metabolomics (2012) DOI: 10.1007/s11306-012-0401-0

Schymanski, E.L., Gallampois, C.M.J., Krauss, M., Meringer, M., Neumann, S., Schulze, T., Wolf, S. & Brack, W. Consensus Structure Elucidation Combining GC/EI-MS, Structure Generation, and Calculated Properties Anal. Chem 84 (7), 3287–3295, (2012) DOI: 10.1021/ac203471y

Kuhl, C., Tautenhahn, R., Böttcher, C., Larson, R. & Neumann, S. CAMERA: An integrated strategy for compound spectra extraction and annotation of LC/MS data sets Anal Chem. 84 (1), 283-289, (2012) DOI: 10.1021/ac202450g

Hildebrandt, C., Wolf, S. & Neumann, S. Database supported candidate search for Metabolite identification Journal of Integrative Bioinformatics 8 (2), 157, (2011) DOI: 10.2390/biecoll-jib-2011-157

Wolf, S., Schmidt, S., Müller-Hannemann, M. & Neumann, S. In silico fragmentation for computer assisted identification of metabolite mass spectra BMC Bioinformatics 2010 148, 11, (2010) DOI: 10.1186/1471-2105-11-148

Horai, H., Arita, M., Kanaya, S., Nihei, Y., Ikeda, T., Suwa, K., Ojima, Y., Tanaka, K., Tanaka, S., Aoshima, K., Oda, Y., Kakazu, Y., Kusano, M., Tohege, T., Matsuda, F., Sawada, Y., Hirai, M.Y., Nakanishi, H., Ikeda, K., Akimoto, N., Maoko, T., Takahashi, H., Ara, T., Sakurai, N., Suzuki, H., Shibata, D., Neumann, S., Iida, T., Tanaka, K., Funatsu, K., Matsuura, F., Soga, T., Taguchi, R., Saito, K. & Nishioka, T. MassBank: a public repository for sharing mass spectral data for life sciences Journal of Mass Spectrometrie 45(7), 703-714, (2010) DOI: 10.1002/jms.1777

Neumann, S. & Böcker, S. Computational mass spectrometry for metabolomics: Identification of metabolites and small molecules Analytical and Bioanalytical Chemistry 398, 2779-2788, (2010) DOI: 10.1007/s00216-010-4142-5

Böttcher, C., von Roepenack-Lahaye, E., Schmidt, J., Schmotz, C., Neumann, S., Scheel, D. & Clemens, S. Metabolome analysis of biosynthetic mutants reveals diversity of metabolomic changes and allows identification of a large number of new compounds in Arabidopsis thaliana Plant Physiol 147, 2107-2120, (2008) DOI: 10.1104/pp.108.117754

Böttcher, C., Centeno, D., Freitag, J., Höfgen, R., Köhl, K., Kopka, J., Kroymann, J., Matros, A., Mock, H.P., Neumann, S., Pfalz, M., von Roepenack-Lahaye, E., Schauer, N., Trenkamp, S., Zubriggen, M. & Fernie, A.R. Teaching (and learning from) metabolomics: the 2006 PlantMetaNet ETNA Metabolomics Research School Physiol Plant 132, 136-49, (2008) DOI: 10.1111/j.1399-3054.2007.00990.x

Lange, E., Tautenhahn, R., Neumann, S. & Gröpl, C. Critical assessment of alignment procedures for LC-MS proteomics and metabolomics measurements BMC Bioinformatics 9, 375, (2008) DOI: 10.1186/1471-2105-9-375

Kuhn, S., Egert, B., Neumann, S. & Steinbeck, C. Building blocks for automated elucidation of metabolites: Machine learning methods for NMR prediction BMC Bioinformatics 9, 400, (2008) DOI: 10.1186/1471-2105-9-400

Tautenhahn, R., Böttcher, C. & Neumann, S. Highly sensitive feature detection for high resolution LC/MS BMC Bioinformatics 9, 504, (2008) DOI: 10.1186/1471-2105-9-504

Gaida, A. & Neumann, S. MetHouse: Raw and Preprocessed Mass Spectrometry Data J. Integr. Bioinf. 4, 56, (2007) DOI: 10.2390/biecoll-jib-2007-56

Tautenhahn, R., Böttcher, C. & Neumann, S. Annotation of LC/ESI-MS Mass Signals. In: Bioinformatics Research and Development BIRD 2007 Proc. of BIRD 2007 - 1st International Conference on Bioinformatics Research and Development 2007 371-380, (2007) DOI: 10.1007/978-3-540-71233-6_29