Features & Benefits
MS manufacturers are sellinga an increasing number of instruments for small molecue analysis, and particularly LC-MS instruments. The data interpretation is only partially addressed by vendors' software.
The SmileMS solution tackles this challenge by providing:
- A robust, machine-indpendant software for the analysis of MS spectra from small molecules using the strengths of Phenyx's scoring & learning algorithm
- A modern & dynamic user interface enabling users to seamlessly navigate through and share their results
- An open database os small molecule spectra allowing each user to further add both public and private data, enrich their proper search domain and more importantly share this database with other users as desired
Results are provided in various flavours: a) a simple list of identified compounds with normalized scores, b) a detailed view of the identified compounds with relationships between experimental and reference spectra. All compounds are annotated with relevant information such as names, formula, and structures. A dedicated dynamic spectrum interpretation view shows matching details between experimental data and spectra from the reference selected library/libraries.
The SmileMS Algorithm
The SmileMS algorithm provides excellent discrimination between true positives (blue lines) and false positives (red lines), even when data and reference libraries are from different instruments.
- Fast statistical-based kernel
- Provides normalized scores to facilitate interpretation
- Scoring models can be optimized to individual instrument settings
- Good discrimination power even when searching reference libraries generated from other instrument types
- Easy to create personal reference libraries
- Libraries can be made private or public
- Can search multiple reference libraries
