EnviPat Web is an exact mass isotope pattern, profile, centroid or intensoid calculator. With it, you can compare your measured data with the theoretical pattern, profile. Click on the picture below in order to access the Isotope Pattern Calculator.
enviPat is a tool that helps you to calculate isotope fine structures. The enviPat algorithm uses pruned transition trees. The enviPat package includes functions for instrument-specific envelope and centroid calculation, batch processing, molecular formula parsing for a variety of adducts commonly formed during electrospray ionization (ESI), user-defined inputs cover absolute and relative pruning thresholds, charge states, resolution-dependent envelope discretization, and enriched isotope tables, and more.
The function calculates the isotopologues (“isotope fine structure”) of a given chemical formula or a set of chemical formulas (batch calculation) with fast and memory efficient transition tree algorithms, which can handle relative pruning thresholds. Returns accurate masses, probabilities and isotopic compositions of individual isotopologues. The isotopes of elements can be defined by the user.
Loos, M., Gerber, C., Corona, F., Hollender, J., Singer, H. (2015). Accelerated isotope fine structure calculation using pruned transition trees, Analytical Chemistry 87(11), 5738-5744.
2013 Eawag www.eawag.ch, Dübendorf.
Martin Loos, Heinz Singer, Christian Gerber.