A molecular formula in text or list representation (e.g.
<code>"C6H12O6"</code> or <code>list(C=6, H=12, O=6)</code> ).

formula


Calculates the Ring and Double Bond Equivalents for a chemical formula. The
highest valence state of each atom is used, such that the returned DBE
should never be below 0.


Workflow to process tandem MS files and build MassBank records.
Functions include automated extraction of tandem MS spectra, formula
assignment to tandem MS fragments, recalibration of tandem MS spectra with
assigned fragments, spectrum cleanup, automated retrieval of compound
information from Internet databases, and export to MassBank records.

RMassBank at Eawag

RMassBank

Workflow to process tandem MS files and build MassBank records

dbe function

A molecular formula in text or list representation (e.g.
<code>"C6H12O6"</code> or <code>list(C=6, H=12, O=6)</code> ).

Calculates the Ring and Double Bond Equivalents for a chemical formula. The
highest valence state of each atom is used, such that the returned DBE
should never be below 0.

dbe: Calculate Double Bond Equivalents

Description

Usage

Arguments

Value

Examples