Profiling Solution Metabolomics Software
Metabolomic methods to detect differences in the complex data files obtained from an extremely large number of samples or compounds provide a powerful tool for both academic research and applied fields, including pharmaceuticals, foods, and the environment, by clarifying metabolic pathways and control mechanisms.
Automatically detecting and listing the peaks in large volumes of data is said to be the most important step in metabolomics and differential analysis.
Profiling Solution software automatically aligns the retention times in high-mass accuracy data obtained by the LCMS-IT-TOF mass spectrometer and exports the resulting lists (matrices) to commercial multivariate analysis software.
This significantly reduces the burden of peak picking and list creation, a process that can take an extremely long time due to the large number of data points and sample components.
Note 1) Profiling Solution software does not offer multivariate analysis functions.
Note 2) MetID Solution is recommended for comparing samples before and after metabolism to aid in searching for both predicted and unknown metabolites.
- Automatic extraction and display of peaks from a large number of data files. Aligning chromatograms offers more accurate peak evaluation.
- Simultaneous display of multiple chromatograms.
- Support for pooled QA/QC samples. Filtering of peak information displayed in tables.
Example of Metabolomic Analysis: Quality Evaluation of Green Tea Leaves
Automatic extraction and display of peaks from a large number of data files
Simply drag and drop multiple data files and click the [Run] button to perform peak picking and list the m/z values, retention times, and signal intensities for each peak. This table can be used as data for multivariate analysis by commercial statistical calculation software such as SIMCA-P by Umetrics.
Automatic correction (alignment) of the chromatograms for slight changes in retention time permits more accurate peak evaluation, even when fluctuations exist from run to run.
Simultaneous display of multiple chromatograms
Chromatograms and mass spectra can be displayed for all data. Operations (division, integration, logic operations) and filtering functions for the signal intensities are provided to allow comparison and overview of the data.
Support for pooled QA/QC samples
Support for pooled QA/QC, which involves analyzing controls made by mixing small quantities of target samples, helps effectively discover differences in peaks. Normalization of peak area values (logarithmic display, relative intensity display), operations, and filtering enhance and visualize areas of difference to track relative quantitative changes.
Example of analysis using pooled QA/QC samples (Shimadzu poster for ASMS 2009)
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