Release Note: SpeCS Database Update- Lipid Mediators
A new version of a spectral library for the Thermo Fisher Scientific Q Exactive mass spectrometer with new lipid mediators is now available for SpeCS. You can download the database here:
The spectral comparison score (SCS) algorithm provides a well-defined quality control approach for PRM based quantitation of lipid mediators. The score is based on the correlation between structural similarity and MS/MS fragmentation profile. All fragment ions above a user defined threshold are considered to calculate a score based on matching m/z and Spearman’s rank correlation between fragment intensities. SpeCSwas developed to
1) process raw peak lists,
2) generate customized spectral libraries,
3) perform SCS calculations, and
4) help to identify quantifier ions.
A set of filters can be employed to delete background signals and/or select only fragments that fit the user-defined compositional constraints.