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Merge branch 'devel' into jomain
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jorainer committed Feb 5, 2024
2 parents c36018b + 1cf7cda commit 17b487f
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Showing 12 changed files with 1,322 additions and 6 deletions.
9 changes: 5 additions & 4 deletions DESCRIPTION
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@@ -1,5 +1,5 @@
Package: xcms
Version: 4.1.6
Version: 4.1.7
Title: LC-MS and GC-MS Data Analysis
Description: Framework for processing and visualization of chromatographically
separated and single-spectra mass spectral data. Imports from AIA/ANDI NetCDF,
Expand Down Expand Up @@ -46,7 +46,7 @@ Imports:
methods,
Biobase,
BiocGenerics,
ProtGenerics (>= 1.29.1),
ProtGenerics (>= 1.35.2),
lattice,
RColorBrewer,
plyr,
Expand All @@ -62,7 +62,8 @@ Imports:
Spectra (>= 1.13.2),
progress,
multtest,
jsonlite
jsonlite,
MetaboCoreUtils (>= 1.11.2)
Suggests:
BiocStyle,
caTools,
Expand All @@ -76,7 +77,6 @@ Suggests:
MALDIquant,
pheatmap,
MsBackendMgf,
MetaboCoreUtils,
signal
Enhances:
Rgraphviz,
Expand Down Expand Up @@ -127,6 +127,7 @@ Collate:
'init.R'
'loadXcmsData.R'
'matchpeaks.R'
'method-filterFeatures.R'
'methods-Chromatogram.R'
'methods-IO.R'
'methods-MChromatograms.R'
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13 changes: 12 additions & 1 deletion NAMESPACE
100755 → 100644
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Expand Up @@ -4,7 +4,7 @@ importFrom("utils", "capture.output", "data")
import("methods")
importMethodsFrom("ProtGenerics", "peaks", "chromatogram", "writeMSData",
"polarity<-", "centroided", "isCentroided", "peaks<-",
"isolationWindowTargetMz", "quantify", "bin", "spectrapply")
"isolationWindowTargetMz", "quantify", "bin", "spectrapply", "filterFeatures")
importClassesFrom("ProtGenerics", "Param")
importFrom("BiocGenerics", "updateObject", "fileName", "subset",
"dirname", "dirname<-")
Expand Down Expand Up @@ -35,6 +35,9 @@ importFrom("S4Vectors", "split", "Rle", "DataFrame", "SimpleList", "List",
importMethodsFrom("S4Vectors", "as.matrix", "mcols", "mcols<-",
"extractROWS", "findMatches")
importFrom("SummarizedExperiment", "SummarizedExperiment")
importFrom("SummarizedExperiment", "rowData")
importFrom("SummarizedExperiment", "rowData<-")
importFrom("SummarizedExperiment", "assay")
importFrom("MsCoreUtils", "rbindFill", "closest", "i2index", "sumi", "between",
"maxi", "breaks_ppm")

Expand Down Expand Up @@ -594,3 +597,11 @@ importFrom("jsonlite", "serializeJSON", "write_json", "unserializeJSON",
export("RDataParam")
export("PlainTextParam")
exportMethods("storeResults")

## filtering features things
importFrom("MetaboCoreUtils", "rowRsd", "rowDratio", "rowPercentMissing",
"rowBlank")
export("RsdFilter")
export("DratioFilter")
export("PercentMissingFilter")
export("BlankFlag")
4 changes: 3 additions & 1 deletion R/DataClasses.R
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Expand Up @@ -190,6 +190,7 @@ setClass("xcmsPeaks", contains = "matrix")
.PROCSTEP.PEAK.FILLING <- "Missing peak filling"
.PROCSTEP.CALIBRATION <- "Calibration"
.PROCSTEP.FEATURE.GROUPING <- "Feature grouping"
.PROCSTEP.FEATURE.FILTERING <- "Feature filtering"
.PROCSTEPS <- c(
.PROCSTEP.UNKNOWN,
.PROCSTEP.PEAK.DETECTION,
Expand All @@ -198,7 +199,8 @@ setClass("xcmsPeaks", contains = "matrix")
.PROCSTEP.RTIME.CORRECTION,
.PROCSTEP.PEAK.FILLING,
.PROCSTEP.CALIBRATION,
.PROCSTEP.FEATURE.GROUPING
.PROCSTEP.FEATURE.GROUPING,
.PROCSTEP.FEATURE.FILTERING
)

############################################################
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