Short description
Short program description
The enviMass workflow supports the automated screening of high-resolution mass spectrometry (HRMS) data for internal standards and target compounds and subsequent grouping of the remaining non-target data.
The software requires peak lists generated by peak detection software packages like Formulator, MZmine or others. The standard input file is expected from the Formulator software. Based on HRMS peak lists of a sample and/or blank, enviMass provides tools for the removal of noise data, blank data subtraction, mass recalibration, screening for isotopic patterns of internal standards and target compounds, target quantification and search for additional adducts of targets or internal standards.
Subsequent steps incorporates search for non-target isotopic peak patterns and earch for potential non-target adduct peaks. Finally, data are summarized, filtered and a non-target candidate list is compiled.
All tools can be conveniently run in a batch mode. An additional tool allows simulation of (profile) isotopic fine structures for molecular formulas.
The procedure is
implemented in an Excel/VisualBasic
setting that utilizes RExcel to make
use of the R statistical environment
and its packages. Thus, speed of calculation is strongly increased as compared
to using Excel/VisualBasic alone. R and RExcel can be downloaded and installed free of charge from the
respective project websites. All calculation steps are controlled via user
interfaces and are embedded in a convenient and self-explaining workflow.
Parameters, workflow settings and underlying input data can be modified and
extended by the user; All data are handled in simple spreadsheet formats. The
enclosed isopat R package allows calculation of the isotopic fine structures
indispensable for HRMS target screening.