## ----include=FALSE-------------------------------------------------------
# define here global settings
knitr::opts_chunk$set(echo=TRUE, warning=FALSE, message=FALSE, results="hide", fig.width = 7, fig.height = 5)
## ----defineSampleSetComosition-------------------------------------------
sampleComposition = data.frame(
species = c("HUMAN","YEAST", "ECOLI"),
A = c( 67, 30, 3 ),
B = c( 67, 3, 30 )
)
## ----defineDatasets------------------------------------------------------
dataSets = data.frame(
"HYE110_SynaptG2S" = c(
paste(rep("HYE110_A"), 1:3, sep = "."),
paste(rep("HYE110_B"), 1:3, sep = ".")
),
row.names = c( "A1", "A2", "A3", "B1", "B2", "B3" )
)
## ----defineSpeciesTags---------------------------------------------------
speciesTags = list(
HUMAN = "_HUMAN",
YEAST = "_YEAS",
ECOLI = "_ECOLI"
)
## ----initLFQbench--------------------------------------------------------
library(LFQbench)
LFQbench.initConfiguration(
SampleComposition = sampleComposition
)
FSWE.initConfiguration(
injectionNames = dataSets,
speciesTags = speciesTags
)
## ----sourceDir-----------------------------------------------------------
srcDir = "../ext/data/vignette_examples/hye110"
LFQbench.setDataRootFolder(
rootFolder = srcDir,
createSubfolders = T
)
## ----listSoftwareConfig, results="asis"----------------------------------
print( paste( FSWE.softwareNames, collapse="," ) )
## ----addSoftwareConfig---------------------------------------------------
FSWE.addSoftwareConfiguration(
# Software configuration name
softwareName = "ISOQuant_pep",
# input_format can be wide or long.
# Wide contains all quantitative values (all samples and replicates)
# for a peptide in a single row,
# whereas long contains a single quantitative value (just one replicate) in a row.
input_format = "wide",
# it is important to know that LFQbench honours the extension:
# csv are COMMA separated values,
# tsv are TAB separated values
input.extension = "*.csv$",
# how NA (not available) values are reported
nastrings = " ",
# in long formats, how the quantitative value column is named
quantitative.var = make.names("intensity in"),
# in wide formats, how quantitative values are tagged
#(they also should include the injection names reported at the datasets object)
quantitative.var.tag = make.names("intensity in"),
# name of the protein name variable.
# Remember: protein names should include species information (speciesTags)
protein.var = "entry",
# variable name of sequence
# (including modifications as defined in FSWE.modificationsToUniMod)
sequence.mod.var = "sequence",
# variable name of the precursar charge state.
charge.var = make.names("signal_charge")
)
## ----addModification-----------------------------------------------------
FSWE.addModification(
modificationRegExps = "\\[Oxi\\]",
UniModStrings = "\\(UniMod:35\\)"
)
# list modifications available
print( FSWE.modificationsToUniMod )
## ----FSWE----------------------------------------------------------------
inputFiles = list.files(
path = LFQbench.Config$DataRootFolder,
pattern = "\\..+"
)
nix = sapply(
inputFiles,
FSWE.generateReports,
softwareSource = "guess",
keep_original_names = T,
singleHits = F,
plotHistogram = T,
plotHistNAs = T,
reportSequences = F
)
## ----LFQbench_analysis---------------------------------------------------
# some configuration changes for beautifying plots
LFQbench.changeConfiguration(
LogIntensityPlotRange = c(9,21),
LogRatioPlotRange = c(-7,7)
)
# run batch analysis and keep result set
res = LFQbench.batchProcessRootFolder()
## ----displayMetrics------------------------------------------------------
# getting the result set of the first benchmarked file
rs = res[[1]]
m = LFQbench.getMetrics(
resultSet = rs
)
# get local accuracy and precision (by intensity tertiles)
acc = m$`Local accuracy`$`A:B`
prec = m$`Local precision`$`A:B`
## ------------------------------------------------------------------------
# get the benchmark result for the first sample pair of the recently used result set
samplePairRes = rs$result[[1]]
# display the scatter plot
LFQbench.showScatterAndBoxPlot(
samplePair = samplePairRes,
showLegend = T
)
# display the distributions of log ratios
LFQbench.showDistributionDensityPlot(
samplePair = samplePairRes,
showLegend = F
)
## ----completeExample-----------------------------------------------------
sampleComposition = data.frame(
species = c("HUMAN", "YEAST", "ECOLI"),
A = c( 65, 30, 05 ),
B = c( 65, 15, 20 )
)
dataSets = data.frame(
"HYE124_TTOF6600_64var" = c(
"lgillet_I150211_008", "lgillet_I150211_010", "lgillet_I150211_012", # A
"lgillet_I150211_009", "lgillet_I150211_011", "lgillet_I150211_013" # B
),
row.names = c( "A1", "A2", "A3", "B1", "B2", "B3" )
)
speciesTags = list(
HUMAN = "_HUMAN",
YEAST = "_YEAS",
ECOLI = "_ECOLI"
)
LFQbench.initConfiguration(
SampleComposition = sampleComposition
)
FSWE.initConfiguration(
injectionNames = dataSets,
speciesTags = speciesTags
)
# we don't need to define new software report format in this example
# because Spectronaut and PeakView (SWATH 2.0) report formats are predefined in FSWE
srcDir = "../ext/data/vignette_examples/hye124"
LFQbench.setDataRootFolder(
rootFolder = srcDir,
createSubfolders = T
)
inputFiles = list.files(
path = LFQbench.Config$DataRootFolder,
pattern = "\\..+"
)
nix = sapply(
inputFiles,
FSWE.generateReports,
softwareSource = "guess",
keep_original_names = T,
singleHits = F,
plotHistogram = T,
plotHistNAs = T,
reportSequences = F
)
hye124.res = LFQbench.batchProcessRootFolder()
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