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@sgibb
sgibb / griddetails_bug.R
Last active August 29, 2015 13:57
MWE to demonstrate a bug in the calculation of non unique matches in synapter 1.5.3
library("synapter")
library("synapterdata")
###########################################################################
## some boring stuff to prepare the Synapter object
###########################################################################
fasfile <- synapterdata::getFasta()
mstrfile <- synapterdata::getMaster()
pepfile <- synapterdata::getMSeFinalPeptide()[2]
@sgibb
sgibb / importSIMS.R
Created March 17, 2014 10:58
import SIMS imaging data into MALDIquant::MassSpectrum objects
importSIMS <- function(path) {
stopifnot(file.exists(path) && file.info(path)$isdir)
## find all txt files
files <- list.files(path, pattern="^.*\\.txt$", full.names=TRUE, recursive=TRUE)
files <- normalizePath(files)
## read metadata (first 8 lines) of the SIMS file
ll <- lapply(files, function(f)readLines(f, n=8))
@sgibb
sgibb / crossmatching.Rmd
Last active August 29, 2015 14:00
synapter cross matching example
# Cross Matching Example
```{r setup, include=FALSE}
library(knitr)
opts_chunk$set(fig.height=10, fig.width=14, fig.path="figure/crossmatching/", cache=TRUE, autodep=TRUE, tidy=FALSE)
```
## Default Synapter Preprocessing
(same as in `synergise`)
@sgibb
sgibb / ionmobility.Rmd
Created April 29, 2014 14:57
synapter ion mobility example
# Ion Mobility Example
```{r setup, include=FALSE}
library(knitr)
opts_chunk$set(fig.height=10, fig.width=14, fig.path="figure/ionmobility/", cache=TRUE, autodep=TRUE, tidy=FALSE)
```
## Default Synapter Preprocessing
(same as in `synergise`)
@sgibb
sgibb / plotProteome.R
Created September 19, 2016 08:24
plot proteomes in a similar manner as Kuharev et al 2015 10.1002/pmic.201400396
library("synapter")
library("MSnbase")
load_all()
combMSnSet <- readRDS("refCombMSNSet.RDS")
plotProteomes <- function(x,
xlim=log2(range(exprs(x), na.rm=TRUE)),
ylim=c(-4, 4),
xlab=expression(log[2](B)),
@sgibb
sgibb / acqu
Last active December 26, 2016 16:11
correctly read d10/1ref/acqu
##TITLE= XMASS Parameter file
##JCAMPDX= 5.0
##DATATYPE= CONTINUOUS MASS SPECTRUM
##ORIGIN= XMASS, Bruker-Daltonics (USA) and Bruker-Daltonik (GER)
##OWNER= TOF User
##SPECTROMETER/DATASYSTEM= Bruker Flex Series
##.SPECTROMETER TYPE= TOF
##.INLET= DIRECT
##.IONIZATION MODE= LD+
##$ACQMID= 0
@sgibb
sgibb / memstat.sh
Created January 22, 2017 16:55
monitor synapter memory usage
#!/bin/sh
PROCESSPID=${1}
pidstat -urIh -p ${PROCESSPID} 1 1 | grep -v "^Linux\|^ *$" > memstat.txt && pidstat -urIh -p ${PROCESSPID} 60 | grep -v "^#\|^ *$\|^Linux" | tee -a memstat.txt

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@sgibb
sgibb / figure1.mmd
Created October 17, 2017 19:23
topdownr paper figure1
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@sgibb
sgibb / MassSpectrumOnDisk.R
Created November 6, 2018 21:22
Example of an on-disk MassSpectrum class for MALDIquant
library("MALDIquant")
setClass("MassSpectrumOnDisk",
slots=list(path="character", n="numeric"),
prototype=list(mass=numeric(), intensity=numeric(), metaData=list(),
path=character(), n=numeric()),
contains="AbstractMassObject")
## overwrite default validation method (checks for non-empty intensity etc)
## needs to be rewritten obviously