The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Data Analysis Tool for Comprehensive Two-Dimensional Gas Chromatography/Time-of-Flight Mass Spectrometry
Open accessAbstract
Data processing and identification of unknown compounds in comprehensive two-dimensional gas chromatography combined with time-of-flight mass spectrometry (GC×GC/TOFMS) analysis is a major challenge, particularly when large sample sets are analyzed. Herein, we present a method for efficient treatment of large data sets produced by GC×GC/TOFMS implemented as a freely available open source software package, Guineu. To handle large data sets and to efficiently utilize all the features available in the vendor software (baseline correction, mass spectral deconvolution, peak picking, integration, library search, and signal-to-noise filtering), data preprocessed by instrument software are used as a starting point for further processing. Our software affords alignment of the data, normalization, data filtering, and utilization of retention indexes in the verification of identification as well as a novel tool for automated group-type identification of the compounds. Herein, different features of the software are studied in detail and the performance of the system is verified by the analysis of a large set of standard samples as well as of a large set of authentic biological samples, including the control samples. The quantitative features of our GC×GC/TOFMS methodology are also studied to further demonstrate the method performance and the experimental results confirm the reliability of the developed procedure. The methodology has already been successfully used for the analysis of several thousand samples in the field of metabolomics.
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Cites
Optimization and testing of mass spectral library search algorithms for compound identification
Stein, S. E., & Scott, D. R. (1994) · Journal of the American Society for Mass Spectrometry · doi:10.1016/1044-0305(94)87009-8 · Cited by 882
Cited by
Sayin, S. I., Wahlström, A., Felin, J., Jäntti, S., Marschall, H.-U., Bamberg, K., Angelin, B., Hyötyläinen, T., Orešič, M., & Bäckhed, F. (2013) · Cell Metabolism · doi:10.1016/j.cmet.2013.01.003 · Cited by 2,331
Self-citationHuman gut microbes impact host serum metabolome and insulin sensitivity
Pedersen, H. K., Gudmundsdottir, V., Nielsen, H. B., Hyotylainen, T., Nielsen, T., Jensen, B. A. H., Forslund, K., Hildebrand, F., Prifti, E., Falony, G., et al. (2016) · Nature · doi:10.1038/nature18646 · Cited by 2,116
Self-citationKuehnbaum, N. L., & Britz-McKibbin, P. (2013) · Chemical Reviews · doi:10.1021/cr300484s · Cited by 354
Metabolome in progression to Alzheimer's disease
Orešič, M., Hyötyläinen, T., Herukka, S.-K., Sysi-Aho, M., Mattila, I., Seppänan-Laakso, T., Julkunen, V, Gopalacharyulu, P. V., Hallikainen, M., Koikkalainen, J., et al. (2011) · Translational Psychiatry · doi:10.1038/tp.2011.55 · Cited by 277
Self-citationPost-mortem molecular profiling of three psychiatric disorders
Ramaker, R. C., Bowling, K. M., Lasseigne, B. N., Hagenauer, M. H., Hardigan, A. A., Davis, N. S., Gertz, J., Cartagena, P. M., Walsh, D. M., Vawter, M. P., et al. (2017) · Genome Medicine · doi:10.1186/s13073-017-0458-5 · Cited by 219
A New Dimension in Separation Science: Comprehensive Two‐Dimensional Gas Chromatography
Meinert, C., & Meierhenrich, U. J. (2012) · Angewandte Chemie International Edition · doi:10.1002/anie.201200842 · Cited by 106
Bondia‐Pons, I., Barri, T., Hanhineva, K., Juntunen, K., Dragsted, L. O., Mykkänen, H., & Poutanen, K. (2013) · Molecular Nutrition & Food Research · doi:10.1002/mnfr.201200571 · Cited by 83
McGlinchey, A., Sinioja, T., Lamichhane, S., Sen, P., Bodin, J., Siljander, H., Dickens, A. M., Geng, D., Carlsson, C., Duberg, D., et al. (2020) · Environment International · doi:10.1016/j.envint.2020.105935 · Cited by 61
Self-citationVinegar volatile organic compounds: analytical methods, constituents, and formation processes
Xie, Z., Koysomboon, C., Zhang, H., Lu, Z., Zhang, X., & Chen, F. (2022) · Frontiers in Microbiology · doi:10.3389/fmicb.2022.907883 · Cited by 33
Sen, P., Govaere, O., Sinioja, T., McGlinchey, A., Geng, D., Ratziu, V., Bugianesi, E., Schattenberg, J. M., Vidal-Puig, A., Allison, M., et al. (2022) · iScience · doi:10.1016/j.isci.2022.104949 · Cited by 28
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Metadata
- Authors
- Castillo, S., Mattila, I., Miettinen, J., Orešič, M., & Hyötyläinen, T.
- Venue
- Analytical Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 2011-03-24
- Volume
- 83
- Issue
- 8
- Pages
- 3058-3067
- ISSN
- 0003-2700 (ISSN-L)
- 1520-6882
- OpenAlex
- W2317881548
- Cited by
- 174
- References
- 1
- FWCI
- 7.29
- Type
- journal article
- Language
- en
- Open access
- green
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