Metabolite Explorer

Metabolite Explorer is a software tool that facilitates high-throughput, targeted data analysis across multiple MSI experiments. It is the result of a bilateral development project between Aspect Analytics and Boehringer Ingelheim.
Metabolite Explorer is a great tool for any analysis that involves screening properties of a number of candidate molecules, such as potential drug metabolites, biomarkers and more. The tool’s design emphasizes human interpretability via intuitive, user-defined screening criteria, facilitating applications like drug delivery, biomarker discovery and diagnostics. Users can leverage available meta-data for each sample to screening criteria, e.g., to detect an upregulation of a specific ion in treated samples vs. controls.
Due to its web-based nature and persistent database, Metabolite Explorer enhances standardization and reproducibility between team members as well as across studies. The tool’s automated reporting capabilities eliminate tedious, repetitive tasks in manually constructing reports, thus saving time while simultaneously reducing the risk of human error.
Metabolite Explorer screenshot
Metabolite Explorer was first presented at ASMS 2020 in a joint poster with Boehringer Ingelheim.

Key features of Metabolite Explorer

Metabolite Explorer presents 4 unique features, as outlined below. Click on an image to browse to a detailed feature description.

Structured comparison of MSI experiments

Metabolite Explorer facilitates group-based comparisons of tissues by combining the imported imzML file with concomitant meta-information that can be related to both tissues (e.g., animal ID, dosage level) and candidate metabolites (e.g., SMILES formulas, related biotransformations).
Meta-information can be leveraged to filter relevant ion images and to perform structured analysis of multiple MSI experiments, e.g., for stratification or statistical comparisons between groups.
Illustration of a Metabolite Explorer tissue group

Screening via interpretable filter rules

Given the experimental data and its associated meta-information, Metabolite Explorer allows the user to define a screening workflow by combining configurable, human-interpretable filter rules, which assess specific properties of each candidate ion. The tool allows for easy storage and reporting of the resulting filtered ions. The key UI elements to configure these screening criteria are shown below.
Filter rule configuration
A. Filter rule configuration screen
Filter rule configuration
B. Filter rules list
Filter rule configuration
C. List of passing metabolites
Illustration of the process of defining filter rules (panel A), the overview list of currently configured and active filter rules (panel B) and the list of molecules that pass these screening criteria (panel C).

Automated report generation

Once the analysis is finalized, Metabolite Explorer generates a structured report that summarizes key conclusions. This process is fully automated, thus significantly reducing human effort and preventing error in manually constructing the report. Each report comprises a Powerpoint file, which captures all selected visualizations as shown in the tool, and an Excel file, containing candidate metabolite statistics for further processing.
Illustration of a Metabolite Explorer tissue group

Traceability

Once a report is exported, the associated analysis gets locked to prevent modification. Due to the web-based nature of the tool, a link pointing to the analysis results can be shared with collaborators and stored for permanent future reference. Effectively, a permanent link to such a locked analysis provides a holistic overview of the entire screening pipeline and thus provides a lot of extra information in addition to the generated report files.
Traceability