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### R code from vignette source 'ADP-Ribosylated-peptides.Rnw'
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### code chunk number 1: setup
###################################################
###################################################
### code chunk number 2: loaddata
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library(protViz)
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### code chunk number 3: ADP-Ribosylated-peptides.Rnw:93-127 (eval = FALSE)
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##
## rawUrl <- paste0("http://ftp.pride.ebi.ac.uk",
## "/pride/data/archive/2021/05/PXD017013/20171220_15_Muscle_HCD35.raw")
##
## f <- basename(rawUrl)
## download.file(rawUrl, f )
##
## scans <- c(9210, 13738, 14908, 7590, 10718)
##
## ## read spectra
## ## remove peaks with no intensity
## ADPR.ms2 <- rawrr::readSpectrum(f, scans) |>
## lapply(function(x){
## idx <- x$intensity > 0
## list(mZ=x$mZ[idx], intensity=x$intensity[idx], scan=x$scan)
## })
##
## ## peak assignments
## ADPR.annotation <-
## readr::read_delim("/Users/cp//Downloads/2020-05-27_InputToLabelSpectra.tsv",
## "\t", escape_double = FALSE, trim_ws = TRUE)
##
## ## subsetting
## ADPR.annotation <-
## ADPR.annotation[,c('scanNr', 'PepSeq', 'mz', 'LabelLow', 'color')] |>
## as.data.frame()
##
## ## some render metadata
## ADPR.lim <- readr::read_delim("/Users/cp/Downloads/lim.txt",
## ",", escape_double = FALSE, trim_ws = TRUE) |>
## as.data.frame()
##
## save(ADPR.annotation, ADPR.ms2, ADPR.lim,
## file="/tmp/ADPR.RData", compression_level = 9, compress = TRUE)
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### code chunk number 4: ADP-Ribosylated-peptides.Rnw:133-153
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## Heuristic to determine a useful y-axis range.
## While we deal with profile data we have to
## find the most intense peak within a mass window.
.findLocalMaxIntensity <-
function(q, mZ, intensity, stepsize = 20, eps = 0.005){
n <- length(mZ)
idx <- protViz::findNN(q, mZ) |>
vapply(function(i){
i.max <- i
for (j in seq(i - stepsize, i + stepsize)){
if(0 < j & j <= n)
if (intensity[j] > intensity[i.max])
i.max <- j
}
i.max
}, FUN.VALUE = 1)
intensity[idx]
}
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### code chunk number 5: ADP-Ribosylated-peptides.Rnw:157-194
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## Adapted protViz::peakplot plot function
.peakplot <-
function(x, mZ, intensity, lim, ...){
p.i <- .findLocalMaxIntensity(x$mz, mZ, intensity)
sn <- unique(x$scanNr)
cutoff <- max(p.i) * lim$rintensity / 100
plot(intensity ~ mZ,
type = 'h',
xlab = 'm/z',
ylab = 'Relative Intensity [%]',
col = 'lightgrey',
xlim = c(lim$xmin, lim$xmax),
ylim = c(0, cutoff),
axes = FALSE);
legend("topright", "", title= unique(x$PepSeq), bty='n',cex=2)
legend("right", sprintf("% 10.3f %s", x$mz,x$LabelLow),
title= "Fragment Ions", bty='n',cex=0.75)
axis(2, seq(0, max(intensity), length=11), round(seq(0, 100, length = 11)))
points(x$mz, p.i, col=x$color, type='h', lwd=2)
points(x$mz, p.i, col=x$color, pch=16,cex=0.5)
select <- p.i < 0.75 * max(intensity)
text(x$mz, p.i + 0.0125 * cutoff,
x$LabelLow, adj = c(0,0), cex=1.0, srt=90, , col=x$color)
idx <- p.i > cutoff
axis(1)
axis(3, x$mz[idx],
paste(x$LabelLow[idx], "(", round(100 * p.i[idx] / max(p.i)), "%)", sep=''),
cex=0.3)
box()
}
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### code chunk number 6: ADP-Ribosylated-peptides.Rnw:201-209
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scan <- 9210
idx <- which(vapply(ADPR.ms2, function(x)x$scan, 1) == scan)
lim <- ADPR.lim[ADPR.lim$scan==scan,]
.peakplot(
x = ADPR.annotation[ADPR.annotation$scanNr == scan,],
mZ = ADPR.ms2[[idx]]$mZ,
intensity = ADPR.ms2[[idx]]$intensity,
lim)
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### code chunk number 7: ADP-Ribosylated-peptides.Rnw:217-225
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scan <- 13738
idx <- which(vapply(ADPR.ms2, function(x)x$scan, 1) == scan)
lim <- ADPR.lim[ADPR.lim$scan==scan,]
.peakplot(
x = ADPR.annotation[ADPR.annotation$scanNr == scan,],
mZ = ADPR.ms2[[idx]]$mZ,
intensity = ADPR.ms2[[idx]]$intensity,
lim = lim)
###################################################
### code chunk number 8: ADP-Ribosylated-peptides.Rnw:234-242
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scan <- 14908
idx <- which(vapply(ADPR.ms2, function(x)x$scan, 1) == scan)
lim <- ADPR.lim[ADPR.lim$scan==scan,]
.peakplot(
x = ADPR.annotation[ADPR.annotation$scanNr == scan,],
mZ = ADPR.ms2[[idx]]$mZ,
intensity = ADPR.ms2[[idx]]$intensity,
lim)
###################################################
### code chunk number 9: ADP-Ribosylated-peptides.Rnw:250-258
###################################################
scan <- 7590
idx <- which(vapply(ADPR.ms2, function(x)x$scan, 1) == scan)
lim <- ADPR.lim[ADPR.lim$scan==scan,]
.peakplot(
x = ADPR.annotation[ADPR.annotation$scanNr == scan,],
mZ = ADPR.ms2[[idx]]$mZ,
intensity = ADPR.ms2[[idx]]$intensity,
lim)
###################################################
### code chunk number 10: ADP-Ribosylated-peptides.Rnw:266-274
###################################################
scan <- 10718
idx <- which(vapply(ADPR.ms2, function(x)x$scan, 1) == scan)
lim <- ADPR.lim[ADPR.lim$scan==scan,]
.peakplot(
x = ADPR.annotation[ADPR.annotation$scanNr == scan,],
mZ = ADPR.ms2[[idx]]$mZ,
intensity = ADPR.ms2[[idx]]$intensity,
lim)
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