LOB_RTFsort | R Documentation |
This function allows the user screen lipid annotations against known retention time factors (RTFs), that is the ratio between the lipids retention time and a standards retention time. While retention times in LC-MS may have large shifts, RTFs are largely fixed as peaks usually drift in similar directions with instrument changes. Thus, RTFs provide a metric of retention time consitancy that may be used between datasets for identify compounds repeatably.
LOB_RTFsort(peakdata, RT_Factor_Dbase, choose_class = NULL,
plot_data = FALSE, save_plots = FALSE, data_title)
peakdata |
A object of class |
RT_Factor_Dbase |
A |
choose_class |
A |
plot_data |
A |
save_plots |
A |
data_title |
NA |
Returns a data.frame
or a LOBSet
object matching the peakdata
argument but with columns containing RTF screening data appended. When run on a LOBSet
object this screening information appended to the data.frame
in the @peakdata slot of the object. The column names are as follows:
DNPPE_Factor |
RTF for the annotation: The retention time of the peakgroup in question divided by the retention time of DNP-PE. |
DBase_DNPPE_RF |
Database RTF for this annotation: A previously observed RTF for this annotation. |
Flag |
A flag denoting how close the actual RTF is too the database value. If the two values are within 5% of eachother the tag "5%_rtv" is used. Also, if an appropriate MS2 spectra for this compound has been seen at this RTF previously, then it receives the tag "ms2v". If the peakgroup is within 5-10% of the database RTF than it is given the tag "10%_rtv". If the RTF is greater than 10% removed from the database value it is given the tag "Red". A tag of "Unknown" is given to every peakgroup for which there is no database value. |
Currently in development.
Henry Holm, hholm@mit.edu
Dan Lowenstien, dlowenstein@whoi.edu
Max Jahns, mjahns@mit.edu
Shavonna Bent, sbent@mit.edu
# Screen a LOBSet
LOBSet <- PtH2O2lipids::ptH2O2lipids$LOBSet
LOB_RTFsort(LOBSet, RT_Factor_Dbase, choose_class = NULL, plot_data = TRUE, save_plots = FALSE, data_title)
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