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Neumann, S. (8)Böttcher, C. (3)Jones, A. R. (3)Haug, K. (2)Hoffmann, N. (2)Porzel, A. (2)Rocca-Serra, P. (2)Salek, R. M. (2)Vizcaíno, J. A. (2)Afsar, F. A. (1)Alka, O. (1)Balcke, G. U. (1)Bandeira, N. (1)Ben-Hur, A. (1)Binz, P.-A. (1)Bittremieux, W. (1)Brack, W. (1)Böcker, S. (1)Carver, J. (1)Claeys, T. (1)Clemens, S. (1)Cruz, J. A. (1)Dayalan, S. (1)Deborde, C. (1)Deutsch, E. W. (1)Dubakova, P. S. (1)Easton, J. (1)Ebbels, T. M. D. (1)Eisenacher, M. (1)Flitsch, S. L. (1)Frolov, A. (1)Gabriels, R. (1)Gladchuk, A. S. (1)Gorzolka, K. (1)Grant, J. R. (1)Grauslys, A. (1)Griffin, J. L. (1)Gzgzyan, A. M. (1)Günther, U. L. (1)Hao, J. (1)Hartler, J. (1)Hecht, H. (1)Jacob, D. (1)Kawano, S. (1)Keltsieva, O. A. (1)Klein, J. (1)Klein, M. S. (1)Kobayashi, N. (1)Krasnov, K. A. (1)Krauss, M. (1)Kuhl, C. (1)Lam, H. (1)Lapina, N. (1)Larralde, M. (1)Larson, T. R. (1)Lewis, I. A. (1)Luchinat, C. (1)Ludwig, C. (1)Lukasheva, E. (1)Maddula, R. K. (1)Mak, T. D. (1)Marcu, A. (1)Mayer, G. (1)Mendoza, L. (1)Meringer, M. (1)Moing, A. (1)Neely, B. A. (1)Olkhov, R. V. (1)Payne, T. (1)Pearce, J. T. M. (1)Prenni, J. E. (1)Qi, D. (1)Rasche, F. (1)Rein, J. (1)Rosato, A. (1)Sachsenberg, T. (1)Scheel, D. (1)Schober, D. (1)Schulte, D. (1)Schulze, T. (1)Selyutin, A. A. (1)Shaw, A. M. (1)Shofstahl, J. (1)Silyavka, E. S. (1)Stanstrup, J. (1)Steinbeck, C. (1)Sun, Z. (1)Suomi, T. (1)Svatoš, A. (1)Tautenhahn, R. (1)Tissier, A. (1)Treutler, H. (1)
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This article explores consensus structure elucidation on the basis of GC/EI-MS, structure generation, and calculated properties for unknown compounds. Candidate structures were generated using the molecular formula and substructure information obtained from GC/EI-MS spectra. Calculated properties were then used to score candidates according to a consensus approach, rather than filtering or exclusion. Two mass spectral match calculations (MOLGEN-MS and MetFrag), retention behavior (Lee retention index/boiling point correlation, NIST Kovat’s retention index), octanol–water partitioning behavior (log Kow), and finally steric energy calculations were used to select candidates. A simple consensus scoring function was developed and tested on two unknown spectra detected in a mutagenic subfraction of a water sample from the Elbe River using GC/EI-MS. The top candidates proposed using the consensus scoring technique were purchased and confirmed analytically using GC/EI-MS and LC/MS/MS. Although the compounds identified were not responsible for the sample mutagenicity, the structure-generation-based identification for GC/EI-MS using calculated properties and consensus scoring was demonstrated to be applicable to real-world unknowns and suggests that the development of a similar strategy for multidimensional high-resolution MS could improve the outcomes of environmental and metabolomics studies.