Mass spectrometry (MS) is an analytical technique for the determination of the elemental composition of a sample or molecule. It is also used for elucidating the chemical structures of molecules, such as glycans and glycopeptides. The MS principle consists of ionizing chemical compounds to generate charged molecules or molecule fragments and measurement of their mass-to-charge ratios. Mass spectrometric data analyzed by computers has made research easier than it was twenty years ago. Premier Biosoft’s SimGlycan® is another tool that makes MS data analysis simpler and more straightforward.
I chose to use SimGlycan® because it came highly recommended to me. When I opened the application for the first time, I had some issues with the interface but I watching the tutorial helped me get over those. The tutorial clearly explained how to load and analyze data. Premier Biosoft support was also very helpful. Whenever I had questions, they were answered promptly and thoroughly.
SimGlycan® matches experimental data with data in its own database and each structure is scored to reflect how closely the experimental data is to the data in the database. Each proposed glycan structure is displayed with its score. I tested SimGlycan® using 1,2-di-O-acyl-3-O-â-D-galactosyl-sn-glycerol and to recognize Wilson disease. I had not thought that working with SimGlycan® would be so fast and easy. It only took about 30 minutes with the glycerol test, and with the Wilson disease test, about 1 hour. The program does not need any of the latest hardware to works fine and quickly.
The proprietary database has over 8000 theoretical fragments. Any other known biological information is also displayed. For novel glycans, SimGlycan® has a unique draw and edit functionality that helps the user draw a glycan, fragment it and match it against all known glycans. Mass spectra are annotated using cartoons which are especially useful for publishing results. The application supports input in MS Excel, text, mzXML, mzData and in raw file formats of ABI and Bruker Daltonics mass spectrometers. An enterprise edition is available for users working with proprietary data where the database and client are installed locally. The only disadvantage of the software seems to be its price (over $7000).
In conclusion SimGlycan® is an amazing software package, which makes mass spectrometric data analysis thorough and easy.
SimGlycan® From Premier Biosoft
The draw function. Supports many files. Using cartoons to publish your results; this makes your presentation more clear and interesting. SimGlycan® is huge a database which makes mass spectrometric data analysis easy. I have not come across any program, commercial or free, with equivalent functionality.
The price of the program.
The Bottom Line
I highly recommend SimGlycan for students in bioinformatics, biotechnology and proteomics studies.