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Unverified Commit 91e2d856 authored by Todor Kondic's avatar Todor Kondic
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Merge branch 'devel'

parents c5f1dc0b 0d6b7db0
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Package: shinyscreen Package: shinyscreen
Title: Pre-screening of Mass Spectrometry Data Title: Pre-screening of Mass Spectrometry Data
Version: 1.0.11 Version: 1.0.12
Author: Todor Kondić Author: Todor Kondić
Maintainer: Todor Kondić <todor.kondic@uni.lu> Maintainer: Todor Kondić <todor.kondic@uni.lu>
Authors@R: Authors@R:
......
...@@ -42,4 +42,6 @@ export(sort_spectra) ...@@ -42,4 +42,6 @@ export(sort_spectra)
export(subset_summary) export(subset_summary)
export(tk_save_file) export(tk_save_file)
import(data.table) import(data.table)
importFrom(MSnbase,filterMz)
importFrom(MSnbase,readMSData)
importFrom(shiny,validate) importFrom(shiny,validate)
...@@ -433,6 +433,7 @@ extr_msnb <-function(file,wd,mz,errEIC, errFinePPM,errCoarse=0.5,rt=NULL,errRT=N ...@@ -433,6 +433,7 @@ extr_msnb <-function(file,wd,mz,errEIC, errFinePPM,errCoarse=0.5,rt=NULL,errRT=N
} }
##' @importFrom MSnbase filterMz
extr_msnb_ht <-function(file,wd,mz,errEIC, errFinePPM,errCoarse,fnSpec,rt=NULL,errRT=NULL,mode="onDisk") { extr_msnb_ht <-function(file,wd,mz,errEIC, errFinePPM,errCoarse,fnSpec,rt=NULL,errRT=NULL,mode="onDisk") {
## Perform the entire data extraction procedure. ## Perform the entire data extraction procedure.
## ##
...@@ -461,7 +462,7 @@ extr_msnb_ht <-function(file,wd,mz,errEIC, errFinePPM,errCoarse,fnSpec,rt=NULL,e ...@@ -461,7 +462,7 @@ extr_msnb_ht <-function(file,wd,mz,errEIC, errFinePPM,errCoarse,fnSpec,rt=NULL,e
mzCrs<-gen_mz_range(mz=mz,err=errCoarse) mzCrs<-gen_mz_range(mz=mz,err=errCoarse)
mzMin<-min(mzCrs) mzMin<-min(mzCrs)
mzMax<-max(mzCrs) mzMax<-max(mzCrs)
ms1<-MSnbase::trimMz(ms1,c(mzMin,mzMax)) ms1<-filterMz(ms1,c(mzMin,mzMax))
fms2<-filt_ms2(ms1,ms2,mz,errCoarse=errCoarse,errFinePPM=errFinePPM) fms2<-filt_ms2(ms1,ms2,mz,errCoarse=errCoarse,errFinePPM=errFinePPM)
## EICs for precursors. ## EICs for precursors.
...@@ -488,6 +489,7 @@ extr_eic_ms1 <- function(tab,err) { ...@@ -488,6 +489,7 @@ extr_eic_ms1 <- function(tab,err) {
res res
} }
##' @importFrom MSnbase filterMz readMSData
##' @export ##' @export
extract <- function(fn,tag,tab,err_ms1_eic.,err_coarse,err_fine,err_rt.,missing_precursors) { extract <- function(fn,tag,tab,err_ms1_eic.,err_coarse,err_fine,err_rt.,missing_precursors) {
## Extracts MS1 and MS2 EICs, as well as MS2 spectra, subject to ## Extracts MS1 and MS2 EICs, as well as MS2 spectra, subject to
...@@ -521,8 +523,8 @@ extract <- function(fn,tag,tab,err_ms1_eic.,err_coarse,err_fine,err_rt.,missing_ ...@@ -521,8 +523,8 @@ extract <- function(fn,tag,tab,err_ms1_eic.,err_coarse,err_fine,err_rt.,missing_
mzmin <- min(mzrng) mzmin <- min(mzrng)
mzmax <- max(mzrng) mzmax <- max(mzrng)
read_ms1 <- function() { read_ms1 <- function() {
ms1 <- MSnbase::readMSData(file=fn,msLevel=1,mode="onDisk") ms1 <- readMSData(file=fn,msLevel=1,mode="onDisk")
ms1 <- MSnbase::filterMz(ms1,mz=c(mzmin,mzmax),msLevel=1) ms1 <- filterMz(ms1,mz=c(mzmin,mzmax),msLevel=1)
ms1 ms1
} }
read_ms2 <- function() { read_ms2 <- function() {
......
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