MetaboliteTools™ 1.1 is a software package designed for the prediction and rapid detection of metabolites and small molecule differences between two samples. It comprises of two modules:

1. MetabolitePredict, providing intelligent tools to create a forecast list and
2. MetaboliteDetect, for extraction of of metabolite information from sample and control LC/MS datasets using the sophisticated eXpose™ detection algorithm.

Both modules allow the detailed evaluation of individual samples and automated analysis of sample batches.

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.

Features of MetaboliteTools

• Processing of esquire and micrOTOF data
• 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