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.

SpeCS for Windows



Adam Wutkowskia, Matthias Krajewski, Navratan Bagwan, Mathias Schäfer, Bhesh R.Paudyal, Ulrich E. Schaible, Dominik Schwudke,

Software-aided quality control of parallel reaction monitoring based quantitation of lipid mediators,

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

fz borstel
BioInfraProt symbol