README.rst

SmartPeak

SmartPeak is an application that encapsulates advanced algorithms to enable fast, accurate, and automated processing of CE-, GC- and LC-MS(/MS) data, and HPLC data for targeted and semi-targeted metabolomics, lipidomics, and fluxomics experiments. The software is based on the OpenMS toolkit.

SmartPeak provides graphical- and/or command-line-based user input validation, workflow configuration, data visualization and review, logging, and reporting. SmartPeak can be run on multiple operating systems or run on cloud infrastructures. The workflow automates all steps from peak detection and integration over calibration curve optimization, to quality control reporting.

Building from source

To compile SmartPeak from sources, use the circleci script as a guide. The circleci script can be found in .circleci/config.yml and the 3 builds Windows, Linux and MacOS are supported here.

Running the tests

The tests are run with ctest command.

ctest

In order to run a specific test, use -R option and the test class name (without .cpp extension)

ctest -R Utilities_test

Running the examples

The collection of examples is located at src/example/data directory of the SmartPeak source code. The directory contains examples of different kinds of data in .mzML format and their corresponding configuration files.

Log path

Default locations of logs:

• Windows: C:\\Users\\<user>\\AppData\\Local\\SmartPeak
• Linux and MacOS: ~/.SmartPeak

User can change default location and specify directory where the logs are stored by setting SMARTPEAK_LOGS env variable. If directory specified by the path doesn't exist, SmartPeak will create it.

Using SmartPeak GUI

• After successful installation of SmartPeak, on Windows open menu start and browse for relevant icon, you can also find the shortcut on desktop.
• If built SmartPeak from the source code, from the build directory run ./bin/SmartPeakGUI for Mac and Linux, or ./bin/[Debug or Release]/SmartPeakGUI for Windows. Or double-click SmartPeakGUI executable in the file browser of your OS.
• Start the session with File | Load session from sequence
• Choose the corresponding directory with Change dir. The path to example folder can be shortened to f.e. /data/GCMS_SIM_Unknowns
• Select the sequence file

• The integrity of the loaded data can be checked with Actions | Integrity checks. The results of the integrity checks can be viewed with View | Info.
• Edit the workflow with Edit | Workflow. You have an option to cherry pick the custom workflow or to choose the predefined set of operations. For example, the workflow steps for GC-MS SIM Unknowns are the following:

• View and verify the workflow steps and input files with View | [table].

• The explorer panes can be used to filter the table views with View | Injections or Transitions. Click on the checkbox under plot or table to include or exclude the injection or tansition from the view.

• Changes to any of the input files can be made by reloading a modified .csv version of the file with File | Import File.
• Run the workflow with Actions | Run workflow. Verify or change the data input/output directories before running the workflow.

• The status of the workflow can be monitored with View | info. An estimated time is available. This value is only a rough estimation. It will be updated regaluary while the workflow is running. The progress bar however shows workflow steps completed. As some steps can be longer to execute, it may not reflect remaining time. More details are available about the items that are currently running.

• Alternatively, a more detailed status can be obtained with View | log which will display the most recent SmartPeak log information.

• After the workflow has finished, the results can be viewed in a tabular form as a large data table with View | features (table). The feature metavalues shown can be added or removed with View | Features and clicking on the checkboxes under plot or table. For performance reasons, the amount of data that one can view is limited to 5000 entries.
• The results can be viewed in a graphical form as a line plot or as a heatmap with View | features (line).

or View | features (heatmap)

• The underlying data can also be displayed as a table matrix with View | features (matrix). Samples, transitions, or feature metavalues can be included or excluded from any of the views using the explorer panes.

• The results of calibration curve fitting can be inspected with View | Workflow settings | Quant Methods.

• A detailed look at the calibration fitted model and selected points for the model can be seen with View | Calibrators.

• For debugging problematic peaks, the raw chromatographic data and the picked and selected peaks can be viewed graphically with View | Chromatograms. For performance reasons, the amount of data that one can view is limited to 9000 points.

• Export the results with Actions | Report. There is an option to choose the set of variables of interest

• The results will be exported to PivotTable.csv in the same folder

The above applies for Mac and Linux.