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 an user defined threshold are considered to calculate a score based on matching m/z and Spearman’s rank correlation between fragment intensities. SpeCS was 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 compositional user defined compositional constraints.
Download SpeCS v.0.6.
Adam Wutkowskia, Matthias Krajewski, Navratan Bagwan, Mathias Schäfer, Bhesh R.Paudyal, Ulrich E. Schaible, Dominik Schwudke,
Analytica Chimica Acta (2018),doi:10.1016/j.aca.2018.01.044
Bioanalytical Chemistry - Research Center Borstel
Dr. Domink Schwudke - Research group leader
Dr. Adam Wutkowski - Research Center Borstel