Libraries
SmileMS accepts and successfully processes a number of libraries in various formats, for example .sdf, AB SCIEX .mdb, .clq and SmileMS .xml. Users can also create their own libraries and share them with colleagues. SmileMS has been tested and performances have been compared when searching various types of data from a number of instruments. Amongst others, SmileMS can be used to search the following commercial spectral libraries:
GeneBio is an official distributor of the NIST/EPA/NIH Mass Spectral Library. Please contact us to find out about our "special launch" price and obtain NIST08 MSMS bundled with SmileMS.
NIST08 MSMS library includes 14,802 spectra of 5,308 precursor ions (3,898 positive and 1,410 negative ions), representing a total of 2,972 compound names. It contains a diverse collection of ESI-generated metabolites, drugs, contaminants and common compounds:
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Number of spectra per MS vendor and instrument type
| MS Vendor |
# Spectra
|
| AB SCIEX |
372 |
| Agilent |
35 |
| Bruker |
421 |
| Thermo |
9479 |
| Varian |
344 |
| Waters |
4078 |
| Other |
73 |
| Instrument type |
Analyser |
# Spectra |
| MSD (Agilent) |
3D Trap |
34 |
| Esquire (Bruker) |
3D Trap |
414 |
| LCQ (Thermo) |
3D Trap |
1523 |
| LCQ (Thermo) |
Linear trap |
7650 |
| QTRAP (AB SCIEX) |
Linear trap |
17 |
| QQQ (various) |
Main vendor: Waters |
4568 |
| QTOF (various) |
High resolution |
55 |
| Sector |
|
36 |
| Other |
|
505 |
