order.formula

A molecular formula in string or list representation
(<code>"C6H6"</code> or <code>list(C=6,H=6)</code>).

formula

If <code>TRUE</code>, the return value is returned as a string.
This is the default.

as.formula

If <code>TRUE</code>, the return value is returned in list
representation.

as.list


Orders a chemical formula in the commonly accepted order (CH followed by
alphabetic ordering).


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

order.formula function

A molecular formula in string or list representation
(<code>"C6H6"</code> or <code>list(C=6,H=6)</code>).

If <code>TRUE</code>, the return value is returned as a string.
This is the default.

If <code>TRUE</code>, the return value is returned in list
representation.

Orders a chemical formula in the commonly accepted order (CH followed by
alphabetic ordering).

order.formula: Order a chemical formula correctly

Description

Usage

Arguments

See Also

Examples