MetaboliteTools

Features of MetaboliteTools

•  Creation of expected mass lists
•  Difference calculation with eXpose
•  Automated creation of EIC traces of detected metabolites
•  Peak detection routine for multiple masses at one retention time
•  Peak integration algorithm for different chromatograms (TIC, BPC, EIC)
•  Calculation of average mass spectra after integration
•  Creation of MRM and AutoMSn methods with time segments for esquire instruments, including preview function
•  Copy-paste to other software applications for tables and graphics

Accurate mass data from orthogonal electrospray time-of-flight (ESI-oa-TOF) instruments, as well as MSn data from quadrupole ion traps can be utilized. This combination takes advantage of the particular strengths of these mass spectrometric techniques resulting in both a molecular formula and characteristic fragmentation and structural information of the analytes.

Technical data

•  Fully integrated with the Compass software environment
•  UV and UV-DAD data supported
•  Batch processing of sample sequences supported