The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
MetaboliteDetector: Comprehensive Analysis Tool for Targeted and Nontargeted GC/MS Based Metabolome Analysis
Open accessAbstract
We have developed a new software, MetaboliteDetector, for the efficient and automatic analysis of GC/MS-based metabolomics data. Starting with raw MS data, the program detects and subsequently identifies potential metabolites. Moreover, a comparative analysis of a large number of chromatograms can be performed in either a targeted or nontargeted approach. MetaboliteDetector automatically determines appropriate quantification ions and performs an integration of single ion peaks. The analysis results can directly be visualized with a principal component analysis. Since the manual input is limited to absolutely necessary parameters, the program is also usable for the analysis of high-throughput data. However, the intuitive graphical user interface of MetaboliteDetector additionally allows for a detailed examination of a single GC/MS chromatogram including single ion chromatograms, recorded mass spectra, and identified metabolite spectra in combination with the corresponding reference spectra obtained from a reference library. MetaboliteDetector offers the ability to operate with highly resolved profile mass data. Finally, all analysis results can be exported to tab delimited tables. The features of MetaboliteDetector are demonstrated by the analysis of two experimental metabolomics data sets. MetaboliteDetector is freely available under the GNU public license (GPL) at http://metabolitedetector.tu-bs.de.
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Smoothing and Differentiation of Data by Simplified Least Squares Procedures.
Savitzky, A., & Golay, M. J. E. (1964) · Analytical Chemistry · doi:10.1021/ac60214a047 · Cited by 21,904
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Self-citationProteogenomic and metabolomic characterization of human glioblastoma
Wang, L.-B., Karpova, A., Gritsenko, M. A., Kyle, J. E., Cao, S., Li, Y., Rykunov, D., Colaprico, A., Rothstein, J. H., Hong, R., et al. (2021) · Cancer Cell · doi:10.1016/j.ccell.2021.01.006 · Cited by 661
Metadata
- Authors
- Hiller, K., Hangebrauk, J., Jäger, C., Spura, J., Schreiber, K., & Schomburg, D.
- Venue
- Analytical Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 2009-04-09
- Volume
- 81
- Issue
- 9
- Pages
- 3429-3439
- ISSN
- 0003-2700 (ISSN-L)
- 1520-6882
- OpenAlex
- W2016918522
- Cited by
- 440
- References
- 1
- FWCI
- 4.44
- Type
- journal article
- Language
- en
- Open access
- green
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