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Abstract
The enviMass workflow supports screening high-resolution mass spectrometry
(HRMS) data for internal standards and target compounds and subsequent grouping of
the remaining non-target data.
Based on sample and a blank or blind HRMS peak lists, enviMass provides tools for
(a) the removal of noise data, (b) blank / blind data subtraction, (c) mass recalibration,
screening for isotopic patterns of (d) internal standards and (e) target compounds, (f)
target quantification and (g) search for additional adducts of targets / internal
standards.
Subsequent steps incorporates (h) search for non-target isotopic peak patterns and (i)
search for potential non-target adduct peaks. Finally, data are (j) summarized, filtered
and a non-target candidate list is compiled.
Tools (a) to (j) 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. All calculation steps are controlled via
user interfaces and are embedded in a convenient and selfexplaining 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.
enviMass version 1.0 User Manual
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