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RMassBank_by_MaliRemorker
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Environmental Cheminformatics
RMassBank_by_MaliRemorker
Commits
4fa4e83c
Commit
4fa4e83c
authored
11 years ago
by
Steffen Neumann
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vignettes/RMassBankXCMS.Rnw
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vignettes/RMassBankXCMS.Rnw
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4fa4e83c
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@@ -124,13 +124,18 @@ Please note that "findPeaksArgs" has to be a list with the list elements named a
For example, if you want to use centWave with a peakwidth from 5 to 10 and 25 ppm, findPeaksArgs would look like this:
<<eval=TRUE>>=
Args <- list(method="centWave", peakwidth=c(5,12), prefilter=c(0,0), ppm=25, snthr=2)
Args <- list(method="centWave",
peakwidth=c(5,12),
prefilter=c(0,0),
ppm=25, snthr=2)
@
If you want to utilize XCMS for Step 1 of the workflow, you have to set the readMethod-parameter to "xcms" and - if you don't want to use standard values for findPeaks - pass on findPeaksArgs to the workflow.
<<eval=TRUE>>=
msmsList <- msmsWorkflow(msmsList, steps=1:8, mode="mH", readMethod="xcms", findPeaksArgs = Args)
msmsList <- msmsWorkflow(msmsList, steps=1:8,
mode="mH", readMethod="xcms",
findPeaksArgs = Args)
@
You can of course run the rest of the workflow as usual, by - like here - setting steps to 1:8
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@@ -143,8 +148,11 @@ The readMethod name for this is "peaklist"
<<eval=FALSE>>=
msmsPeaklist <- newMsmsWorkspace()
msmsPeaklist@files <- list.files(system.file("spectra.Glucolesquerellin", package = "RMassBankData"), "Glucolesquerellin.*csv", full.names=TRUE)
msmsPeaklist <- msmsWorkflow(msmsPeaklist, steps=1:8, mode="mH", readMethod="peaklist")
msmsPeaklist@files <- list.files(system.file("spectra.Glucolesquerellin",
package = "RMassBankData"),
"Glucolesquerellin.*csv", full.names=TRUE)
msmsPeaklist <- msmsWorkflow(msmsPeaklist, steps=1:8,
mode="mH", readMethod="peaklist")
@
\subsection{Export the records}
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@@ -155,7 +163,8 @@ This section is just to debug the record creation with XCMS, and hence very ters
<<>>=
mb <- newMbWorkspace(msmsList)
mb <- resetInfolists(mb)
mb <- loadInfolist(mb,system.file("infolists/PlantDataset.csv", package = "RMassBankData"))
mb <- loadInfolist(mb,system.file("infolists/PlantDataset.csv",
package = "RMassBankData"))
## Step
mb <- mbWorkflow(mb, steps=3:4)
@
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