Mass spectrometry is an important analytical technology in metabolomics. After the initial feature detection and alignment steps, the raw data processing results in a high-dimensional data matrix of mass spectral features, which is then subjected to further statistical analysis. Univariate tests like Student’s t-test and Analysis of Variances (ANOVA) are hypothesis tests, which aim to detect differences between two or more sample classes, e.g., wildtype-mutant or between different doses of treatments. In both cases, one of the underlying assumptions is the independence between metabolic features. However, in mass spectrometry, a single metabolite usually gives rise to several mass spectral features, which are observed together and show a common behavior. This paper suggests to group the related features of metabolites with CAMERA into compound spectra, and then to use a multivariate statistical method to test whether a compound spectrum (and thus the actual metabolite) is differential between two sample classes. The multivariate method is first demonstrated with an analysis between wild-type and an over-expression line of the model plant Arabidopsis thaliana. For a quantitative evaluation data sets with a simulated known effect between two sample classes were analyzed. The spectra-wise analysis showed better detection results for all simulated effects.

Mass spectrometry is an important analytical technology in metabolomics. After the initial feature detection and alignment steps, the raw data processing results in a high-dimensional data matrix of mass spectral features, which is then subjected to further statistical analysis. Univariate tests like Student’s t-test and Analysis of Variances (ANOVA) are hypothesis tests, which aim to detect differences between two or more sample classes, e.g., wildtype-mutant or between different doses of treatments. In both cases, one of the underlying assumptions is the independence between metabolic features. However, in mass spectrometry, a single metabolite usually gives rise to several mass spectral features, which are observed together and show a common behavior. This paper suggests to group the related features of metabolites with CAMERA into compound spectra, and then to use a multivariate statistical method to test whether a compound spectrum (and thus the actual metabolite) is differential between two sample classes. The multivariate method is first demonstrated with an analysis between wild-type and an over-expression line of the model plant Arabidopsis thaliana. For a quantitative evaluation data sets with a simulated known effect between two sample classes were analyzed. The spectra-wise analysis showed better detection results for all simulated effects.