TY - JOUR
T1 - MetICA
T2 - Independent component analysis for high-resolution mass-spectrometry based non-targeted metabolomics
AU - Liu, Youzhong
AU - Smirnov, Kirill
AU - Lucio, Marianna
AU - Gougeon, Régis D.
AU - Alexandre, Hervé
AU - Schmitt-Kopplin, Philippe
N1 - Publisher Copyright:
© 2016 Liu et al.
PY - 2016/3/2
Y1 - 2016/3/2
N2 - Background: Interpreting non-targeted metabolomics data remains a challenging task. Signals from non-targeted metabolomics studies stem from a combination of biological causes, complex interactions between them and experimental bias/noise. The resulting data matrix usually contain huge number of variables and only few samples, and classical techniques using nonlinear mapping could result in computational complexity and overfitting. Independent Component Analysis (ICA) as a linear method could potentially bring more meaningful results than Principal Component Analysis (PCA). However, a major problem with most ICA algorithms is the output variations between different runs and the result of a single ICA run should be interpreted with reserve. Results: ICA was applied to simulated and experimental mass spectrometry (MS)-based non-targeted metabolomics data, under the hypothesis that underlying sources are mutually independent. Inspired from the Icasso algorithm, a new ICA method, MetICA was developed to handle the instability of ICA on complex datasets. Like the original Icasso algorithm, MetICA evaluated the algorithmic and statistical reliability of ICA runs. In addition, MetICA suggests two ways to select the optimal number of model components and gives an order of interpretation for the components obtained. Conclusions: Correlating the components obtained with prior biological knowledge allows understanding how non-targeted metabolomics data reflect biological nature and technical phenomena. We could also extract mass signals related to this information. This novel approach provides meaningful components due to their independent nature. Furthermore, it provides an innovative concept on which to base model selection: that of optimizing the number of reliable components instead of trying to fit the data. The current version of MetICA is available at https://github.com/daniellyz/MetICA.
AB - Background: Interpreting non-targeted metabolomics data remains a challenging task. Signals from non-targeted metabolomics studies stem from a combination of biological causes, complex interactions between them and experimental bias/noise. The resulting data matrix usually contain huge number of variables and only few samples, and classical techniques using nonlinear mapping could result in computational complexity and overfitting. Independent Component Analysis (ICA) as a linear method could potentially bring more meaningful results than Principal Component Analysis (PCA). However, a major problem with most ICA algorithms is the output variations between different runs and the result of a single ICA run should be interpreted with reserve. Results: ICA was applied to simulated and experimental mass spectrometry (MS)-based non-targeted metabolomics data, under the hypothesis that underlying sources are mutually independent. Inspired from the Icasso algorithm, a new ICA method, MetICA was developed to handle the instability of ICA on complex datasets. Like the original Icasso algorithm, MetICA evaluated the algorithmic and statistical reliability of ICA runs. In addition, MetICA suggests two ways to select the optimal number of model components and gives an order of interpretation for the components obtained. Conclusions: Correlating the components obtained with prior biological knowledge allows understanding how non-targeted metabolomics data reflect biological nature and technical phenomena. We could also extract mass signals related to this information. This novel approach provides meaningful components due to their independent nature. Furthermore, it provides an innovative concept on which to base model selection: that of optimizing the number of reliable components instead of trying to fit the data. The current version of MetICA is available at https://github.com/daniellyz/MetICA.
UR - http://www.scopus.com/inward/record.url?scp=84959301262&partnerID=8YFLogxK
U2 - 10.1186/s12859-016-0970-4
DO - 10.1186/s12859-016-0970-4
M3 - Article
C2 - 26936354
AN - SCOPUS:84959301262
SN - 1471-2105
VL - 17
JO - BMC Bioinformatics
JF - BMC Bioinformatics
IS - 1
M1 - 114
ER -