Mass spectrometry is a recognized powerful analytical technique used to screen and identify a wide range of chemical compounds. It is used routinely in many laboratories in fields such as Laboratory Medicine, Forensic Toxicology, Doping Control, Food Testing and Metabolomics research. The rapid introduction of LC-MS and LC-MS/MS provides access to an extended range of molecules, complementing the well-established GC-MS methods. However it requires an innovative, robust and sensitive algorithm and software solution for efficient routine workload. SmileMS fulfills this need by providing a unique, comfortable solution for rapid screening of large sets of molecules with high confidence.
SmileMS is developed by GeneBio in collaboration with other major institutions such as the Swiss Institute of Bioinformatics and the Department of Laboratory Medicine of the Geneva University Hospital and has been successfully used in forensic science, clinical toxicology and food control laboratories.
Intuitive: SmileMS offers a highly intuitive Web interface to analyse MS data for routine screening in just three steps
Routine Technician Workflow
Advanced Features
Expert users have access to a number of advanced features to easily manage data and seamlessly validate results
- Access to results history
- Configuration of new methods
- Visualization of spectra interpretation
- Filters on results (retention time, m/z)
- Advanced library management (edition, visualization)
- Tailored library data to specific chromatographic conditions
- Links to PubChem from the interface
Reliable: The SmileMS algorithm delivers highest confidence with data acquired on many different MS platforms
Scoring Method
- The SmileMS algorithm inherits from GeneBio's expertise in other application fields such as proteomics. Its recently published approach is based on statistical analysis. the implemented scoring function is designed to maximise the discrimination between true positives and false positives.
- The algorithm is suitable for low mass accuracy and takes advantage of high mass accuracy data and libraries when available.
Validation Process
- The software robustness and accuracy has been successfully validated on a large range of MS instruments and applications (in routine mode and in large case studies).
- SmileMS demonstrates that it outperforms existing algorithms using dot-product or more general intensity values as predominant metrics.
SmileMS provides easy to interpret results. the graphical representation displays an interactive chromatogram and an intuitively browsable list of identified molecules.
Versatile: One single software solution for multiple applications and use cases
Multiple Applications Support
SmileMS is designed to be used for identifying compounds in various application fields. Its simplicity of use is ideal for routine SOPs as implemented for instance in clinical toxicology, food control, anti-doping testing and forensic screening. Its extended functionalities also make it appropriate for more prospective environments such as academics research and metabolomics.
Multiple MS Manufacturer Compliance
SmileMS is a software solution independent from any specific MS instrument. As such it can process MS data from various vendors, such as
The scoring parameters can be fine-tuned for dedicated SOPs when working on strictly reproducible conditions on one instrumental setup. The software is also robust enough to search libraries issued from an instrument different from the acquisition one.
Library Versatility
Identification can be performed on user-defined combinations of libraries. Each laboratory can easily create and tailor its own library with a few clicks. Libraries can be shared between collaborating laboratories.
