neutral_losses_APCI: A data table defining typical neutral losses in GC-APCI-MS...
In InterpretMSSpectrum: Interpreting High Resolution Mass Spectra
neutral_losses_APCI R Documentation
A data table defining typical neutral losses in GC-APCI-MS for silylated compounds.
Description
A data table defining typical neutral losses in GC-APCI-MS for silylated compounds.
Usage
data(neutral_losses_ESI)
Format
A data frame with 22 observations on the following 3 variables:
Namea character vector containing the fragment name used for plot annnotation
Formulaa character vector containing chemical formulas
Massa numeric vector containing the mass according to Formula
Details
The data frame consists of two character columns ('Name' and 'Formula') and the numeric column 'Mass'.
In a mass spectrum peak pairs are analyzed for mass differences similar to the ones defined in neutral_losses.
If such a mass difference is observed, we can assume that the according 'Formula' is the true neutral loss
observed in this spectrum. In a plot this peak pair would be connected by a grey line and annotated with
the information from 'Name'. In formula evaluation this peak pair would be used to limit formula suggestions
with respect to plausibility, i.e. if mass fragments A and B exist with mass difference 16.0313 than we can
assume that the respective sum formulas have to be different by CH4. In consequence we can exclude sum formula
suggestions for B which do not have a valid corresponding sum formula in A and vice versa.
Source
This list has been put together manually by Jan Lisec analyzing multiple GC-APCI-MS data sets.
InterpretMSSpectrum documentation built on May 29, 2024, 10:18 a.m.
R Package Documentation
Browse R Packages
We want your feedback!
Note that we can't provide technical support on individual packages. You should contact the package authors for that.
| neutral_losses_APCI | R Documentation |
A data table defining typical neutral losses in GC-APCI-MS for silylated compounds.
Description
A data table defining typical neutral losses in GC-APCI-MS for silylated compounds.
Usage
data(neutral_losses_ESI)
Format
A data frame with 22 observations on the following 3 variables:
Namea character vector containing the fragment name used for plot annnotation
Formulaa character vector containing chemical formulas
Massa numeric vector containing the mass according to Formula
Details
The data frame consists of two character columns ('Name' and 'Formula') and the numeric column 'Mass'. In a mass spectrum peak pairs are analyzed for mass differences similar to the ones defined in neutral_losses. If such a mass difference is observed, we can assume that the according 'Formula' is the true neutral loss observed in this spectrum. In a plot this peak pair would be connected by a grey line and annotated with the information from 'Name'. In formula evaluation this peak pair would be used to limit formula suggestions with respect to plausibility, i.e. if mass fragments A and B exist with mass difference 16.0313 than we can assume that the respective sum formulas have to be different by CH4. In consequence we can exclude sum formula suggestions for B which do not have a valid corresponding sum formula in A and vice versa.
Source
This list has been put together manually by Jan Lisec analyzing multiple GC-APCI-MS data sets.
R Package Documentation
Browse R Packages
We want your feedback!
Note that we can't provide technical support on individual packages. You should contact the package authors for that.
Embedding an R snippet on your website
Add the following code to your website.
For more information on customizing the embed code, read Embedding Snippets.