From 796adbe38ad0c777fb0864aa6a83ceffb5585594 Mon Sep 17 00:00:00 2001 From: jasenfinch Date: Mon, 11 Apr 2022 14:12:59 +0100 Subject: [PATCH 1/6] fix calculation of quartiles in plotTIC() --- R/plot.R | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/R/plot.R b/R/plot.R index 8944d1e..897dfaa 100644 --- a/R/plot.R +++ b/R/plot.R @@ -385,8 +385,8 @@ setMethod('plotTIC',signature = 'Binalysis', TICmedian <- TICdat %>% group_by(Mode) %>% summarise(Median = median(TIC), - Q1 = Median - IQR(TIC), - Q3 = Median + IQR(TIC), + Q1 = Median - IQR(TIC) / 2, + Q3 = Median + IQR(TIC) / 2, LowerOut = Q1 - IQR(TIC) * 1.5, UpperOut = Q3 + IQR(TIC) * 1.5) From c31e4cb4887c319149eb5200ebed795781ef6585 Mon Sep 17 00:00:00 2001 From: jasenfinch Date: Mon, 11 Apr 2022 14:13:35 +0100 Subject: [PATCH 2/6] bumped version to 2.6.3 --- DESCRIPTION | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/DESCRIPTION b/DESCRIPTION index 0b5fd67..640aa67 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -1,6 +1,6 @@ Package: binneR Title: Spectral Processing for High Resolution Flow Infusion Mass Spectrometry -Version: 2.6.2 +Version: 2.6.3 Authors@R: person("Jasen", "Finch", email = "jsf9@aber.ac.uk", role = c("aut", "cre")) Description: A spectral binning approach for high resolution flow infusion mass spectrometry data. biocViews: MassSpectrometry, Metabolomics From b8d44754d3cae707ed13a0d0588a576e6b363357 Mon Sep 17 00:00:00 2001 From: jasenfinch Date: Thu, 18 Aug 2022 12:02:40 +0100 Subject: [PATCH 3/6] Add methodology article DOI --- DESCRIPTION | 3 ++- README.md | 6 +++++- 2 files changed, 7 insertions(+), 2 deletions(-) diff --git a/DESCRIPTION b/DESCRIPTION index 640aa67..bc9bb6c 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -2,7 +2,7 @@ Package: binneR Title: Spectral Processing for High Resolution Flow Infusion Mass Spectrometry Version: 2.6.3 Authors@R: person("Jasen", "Finch", email = "jsf9@aber.ac.uk", role = c("aut", "cre")) -Description: A spectral binning approach for high resolution flow infusion mass spectrometry data. +Description: A spectral binning approach for flow infusion electrospray high resolution mass spectrometry (FIE-HRMS) metabolome fingerprinting data. The methodology for this approach is outlined in Finch et al. (2022) . biocViews: MassSpectrometry, Metabolomics URL: https://aberHRML.github.io/binneR/ BugReports: https://github.com/aberHRML/binneR/issues @@ -44,3 +44,4 @@ Suggests: testthat, gifski VignetteBuilder: knitr +Remotes: bioc::mzR diff --git a/README.md b/README.md index ff640b6..bca6b0b 100644 --- a/README.md +++ b/README.md @@ -11,9 +11,13 @@ > **Spectral Processing for High Resolution Flow Infusion Mass Spectrometry** -A spectral binning approach for flow infusion electrospray high resolution mass spectrometry (FIE-HRMS) data. +A spectral binning approach for flow infusion electrospray high resolution mass spectrometry (FIE-HRMS) metabolome fingerprinting data. Includes tools for generating intensity matrices from converted raw data file formats such as `.mzML` and `.mzXML`, plotting chromatograms and total ion counts. +The methodology is outlined in the article: + +[Finch, J.P., Wilson, T., Lyons, L., Phillips, H., Beckmann, M. and Draper, J., 2022. Spectral binning as an approach to post-acquisition processing of high resolution FIE-MS metabolome fingerprinting data. *Metabolomics*, 18(8), pp.1-9.](https://doi.org/10.1007/s11306-022-01923-6) + ### Installation To download and install this development version run: From b2961bc2df9a1e4a5bc8c7bb033394983d10e9b4 Mon Sep 17 00:00:00 2001 From: jasenfinch Date: Thu, 18 Aug 2022 12:43:18 +0100 Subject: [PATCH 4/6] Update github actions workflow --- .github/workflows/R-CMD-check.yaml | 36 +- .github/workflows/pkgdown.yaml | 46 +++ .github/workflows/test-coverage.yaml | 31 ++ .gitignore | 1 + DESCRIPTION | 4 +- README.md | 2 +- _pkgdown.yml | 5 +- docs/404.html | 151 ------- docs/LICENSE.html | 373 ------------------ docs/articles/binneR.html | 294 -------------- .../empty-anchor.js | 15 - .../anchor-sections-1.0/anchor-sections.css | 4 - .../anchor-sections-1.0/anchor-sections.js | 33 -- .../figure-html/FIEfingerprint-.gif | Bin 130131 -> 0 bytes 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Start at https://github.com/r-lib/actions#where-to-find-help on: push: branches: [main, master, devel] pull_request: branches: [main, master] - schedule: - - cron: '0 0 * * *' name: R-CMD-check @@ -33,37 +31,19 @@ jobs: steps: - uses: actions/checkout@v2 - - uses: r-lib/actions/setup-pandoc@v1 + - uses: r-lib/actions/setup-pandoc@v2 - - uses: r-lib/actions/setup-r@v1 + - uses: r-lib/actions/setup-r@v2 with: r-version: ${{ matrix.config.r }} http-user-agent: ${{ matrix.config.http-user-agent }} use-public-rspm: true - - - name: Install system dependencies - if: runner.os == 'Linux' - run: | - sudo apt install libnetcdf-dev libgit2-dev - - uses: r-lib/actions/setup-r-dependencies@v1 + - uses: r-lib/actions/setup-r-dependencies@v2 with: - extra-packages: rcmdcheck + extra-packages: any::rcmdcheck + needs: check - - uses: r-lib/actions/check-r-package@v1 - - - name: Test coverage - run: covr::codecov() - shell: Rscript {0} - - - name: Show testthat output - if: always() - run: find check -name 'testthat.Rout*' -exec cat '{}' \; || true - shell: bash - - - name: Upload check results - if: failure() - uses: actions/upload-artifact@main + - uses: r-lib/actions/check-r-package@v2 with: - name: ${{ runner.os }}-r${{ matrix.config.r }}-results - path: check + upload-snapshots: true diff --git a/.github/workflows/pkgdown.yaml b/.github/workflows/pkgdown.yaml new file mode 100644 index 0000000..0b26021 --- /dev/null +++ b/.github/workflows/pkgdown.yaml @@ -0,0 +1,46 @@ +# Workflow derived from https://github.com/r-lib/actions/tree/v2/examples +# Need help debugging build failures? Start at https://github.com/r-lib/actions#where-to-find-help +on: + push: + branches: [main, master] + pull_request: + branches: [main, master] + release: + types: [published] + workflow_dispatch: + +name: pkgdown + +jobs: + pkgdown: + runs-on: ubuntu-latest + # Only restrict concurrency for non-PR jobs + concurrency: + group: pkgdown-${{ github.event_name != 'pull_request' || github.run_id }} + env: + GITHUB_PAT: ${{ secrets.GITHUB_TOKEN }} + steps: + - uses: actions/checkout@v2 + + - uses: r-lib/actions/setup-pandoc@v2 + + - uses: r-lib/actions/setup-r@v2 + with: + use-public-rspm: true + + - uses: r-lib/actions/setup-r-dependencies@v2 + with: + extra-packages: any::pkgdown, local::. + needs: website + + - name: Build site + run: pkgdown::build_site_github_pages(new_process = FALSE, install = FALSE) + shell: Rscript {0} + + - name: Deploy to GitHub pages 🚀 + if: github.event_name != 'pull_request' + uses: JamesIves/github-pages-deploy-action@4.1.4 + with: + clean: false + branch: gh-pages + folder: docs diff --git a/.github/workflows/test-coverage.yaml b/.github/workflows/test-coverage.yaml new file mode 100644 index 0000000..4b65418 --- /dev/null +++ b/.github/workflows/test-coverage.yaml @@ -0,0 +1,31 @@ +# Workflow derived from https://github.com/r-lib/actions/tree/v2/examples +# Need help debugging build failures? Start at https://github.com/r-lib/actions#where-to-find-help +on: + push: + branches: [main, master] + pull_request: + branches: [main, master] + +name: test-coverage + +jobs: + test-coverage: + runs-on: ubuntu-latest + env: + GITHUB_PAT: ${{ secrets.GITHUB_TOKEN }} + + steps: + - uses: actions/checkout@v2 + + - uses: r-lib/actions/setup-r@v2 + with: + use-public-rspm: true + + - uses: r-lib/actions/setup-r-dependencies@v2 + with: + extra-packages: any::covr + needs: coverage + + - name: Test coverage + run: covr::codecov(quiet = FALSE) + shell: Rscript {0} diff --git a/.gitignore b/.gitignore index 5f84c48..cc4a3c8 100644 --- a/.gitignore +++ b/.gitignore @@ -7,3 +7,4 @@ doc Meta /doc/ /Meta/ +docs diff --git a/DESCRIPTION b/DESCRIPTION index bc9bb6c..3d78543 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -4,7 +4,7 @@ Version: 2.6.3 Authors@R: person("Jasen", "Finch", email = "jsf9@aber.ac.uk", role = c("aut", "cre")) Description: A spectral binning approach for flow infusion electrospray high resolution mass spectrometry (FIE-HRMS) metabolome fingerprinting data. The methodology for this approach is outlined in Finch et al. (2022) . biocViews: MassSpectrometry, Metabolomics -URL: https://aberHRML.github.io/binneR/ +URL: https://aberhrml.github.io/binneR/ BugReports: https://github.com/aberHRML/binneR/issues Depends: R (>= 3.5) Imports: @@ -26,7 +26,7 @@ Imports: furrr License: GPL-3 Encoding: UTF-8 -RoxygenNote: 7.1.2 +RoxygenNote: 7.2.1 Collate: allGenerics.R allClasses.R binneRlyse.R binParameters.R spectralBinning-method.R show-method.R get.R calc.R readFiles.R diff --git a/README.md b/README.md index bca6b0b..512c4af 100644 --- a/README.md +++ b/README.md @@ -2,7 +2,7 @@ [![Lifecycle: stable](https://img.shields.io/badge/lifecycle-stable-brightgreen.svg)](https://lifecycle.r-lib.org/articles/stages.html#stable) -[![R-CMD-check](https://github.com/aberHRML/binneR/workflows/R-CMD-check/badge.svg)](https://github.com/aberHRML/binneR/actions) +[![R-CMD-check](https://github.com/aberHRML/binneR/actions/workflows/R-CMD-check.yaml/badge.svg)](https://github.com/aberHRML/binneR/actions/workflows/R-CMD-check.yaml) [![Coverage status](https://codecov.io/gh/aberHRML/binneR/branch/master/graph/badge.svg)](https://codecov.io/github/aberHRML/binneR?branch=master) [![CRAN](https://www.r-pkg.org/badges/version/binneR)](https://cran.r-project.org/web/packages/binneR/index.html) ![downloads](https://cranlogs.r-pkg.org/badges/binneR) diff --git a/_pkgdown.yml b/_pkgdown.yml index 6ef5f5a..1199609 100644 --- a/_pkgdown.yml +++ b/_pkgdown.yml @@ -1 +1,4 @@ -destination: docs +url: http://aberhrml.github.io/binneR/ +template: + bootstrap: 5 + diff --git a/docs/404.html b/docs/404.html deleted file mode 100644 index 8b62296..0000000 --- a/docs/404.html +++ /dev/null @@ -1,151 +0,0 @@ - - - - - - - - -Page not found (404) • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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If the disclaimer of warranty and limitation of liability provided above cannot be given local legal effect according to their terms, reviewing courts shall apply local law that most closely approximates an absolute waiver of all civil liability in connection with the Program, unless a warranty or assumption of liability accompanies a copy of the Program in return for a fee.

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END OF TERMS AND CONDITIONS

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-How to Apply These Terms to Your New Programs

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If you develop a new program, and you want it to be of the greatest possible use to the public, the best way to achieve this is to make it free software which everyone can redistribute and change under these terms.

-

To do so, attach the following notices to the program. It is safest to attach them to the start of each source file to most effectively state the exclusion of warranty; and each file should have at least the “copyright” line and a pointer to where the full notice is found.

-
<one line to give the program's name and a brief idea of what it does.>
-Copyright (C) 2019 Jasen Finch
-
-This program is free software: you can redistribute it and/or modify
-it under the terms of the GNU General Public License as published by
-the Free Software Foundation, either version 3 of the License, or
-(at your option) any later version.
-
-This program is distributed in the hope that it will be useful,
-but WITHOUT ANY WARRANTY; without even the implied warranty of
-MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
-GNU General Public License for more details.
-
-You should have received a copy of the GNU General Public License
-along with this program.  If not, see <http://www.gnu.org/licenses/>.
-

Also add information on how to contact you by electronic and paper mail.

-

If the program does terminal interaction, make it output a short notice like this when it starts in an interactive mode:

-
binneR Copyright (C) 2019 Jasen Finch
-This program comes with ABSOLUTELY NO WARRANTY; for details type 'show w'.
-This is free software, and you are welcome to redistribute it
-under certain conditions; type 'show c' for details.
-

The hypothetical commands show w and show c should show the appropriate parts of the General Public License. Of course, your program’s commands might be different; for a GUI interface, you would use an “about box”.

-

You should also get your employer (if you work as a programmer) or school, if any, to sign a “copyright disclaimer” for the program, if necessary. For more information on this, and how to apply and follow the GNU GPL, see <http://www.gnu.org/licenses/>.

-

The GNU General Public License does not permit incorporating your program into proprietary programs. If your program is a subroutine library, you may consider it more useful to permit linking proprietary applications with the library. If this is what you want to do, use the GNU Lesser General Public License instead of this License. But first, please read <http://www.gnu.org/philosophy/why-not-lgpl.html>.

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-Introduction

-

The binneR package provides a spectral binning approach for routine processing of flow infusion electrospray - high resolution mass spectrometry (FIE-HRMS) metabolomic fingerprinting experiments, the results of which can then be used for subsequent statistical analyses.

-

Spectral binning rounds high resolution fingerprinting data by a specified amu bin width. FIE-HRMS data consists of a ‘plug flow’, across which MS signal intensities can be averaged to provide a metabolome fingerprint. Below shows an animation of the spectrum change across ‘plug flow’ region of an example FIE-HRMS injection acquired in negative ionisation mode.

-

-

Spectral binning is applied on a scan by scan basis where the data is rounded to the specified bin width, the signals are then sum aggregated and their intensities are averaged across the specified scans.

-

Prior to the use of binneR, vendor specific raw data files need to be converted to one of the open source file formats such as .mzXML or .mzML so that they can be parsed into R. Data should also be centroided to reduce bin splitting artefacts that profile data can introduce during spectral binning. The msconvert tool can be used for both data conversion and centroiding, allowing the use of vendor specific algorithms.

-

There are two main functionalities provided by this package.

-
    -
  • Simple intensity matrix production - quick FIE-HRMS matrix investigations.
  • -
  • binneRlyse - processing for routine metabolomics fingerprinting experiments.
  • -
-

The subsequent sections will outline the use of these two main functionalities.

-

Before we begin, the necessary packages need to be loaded.

- -
-
-

-Parallel Processing

-

The package supports parallel processing using the future package.

-

By default processing by binneR will be done sequentially. However, parallel processing can be activated prior to processing by specifying a parallel back-end using plan(). The following example specifies using the multisession back-end (multiple background R sessions) with two worker processes.

-
-plan(future::multisession,workers = 2)
-

See the future package documentation for more information on the types of parallel back-ends that are available.

-
-
-

-Infusion Scan Detection

-

In order to apply the spectral binning approach for FIE-HRMS data, the infusion scans need to be detected. For a set of specified file paths, the range of infusion scans can be detected using the following:

-
-infusionScans <- detectInfusionScans(
-    metaboData::filePaths('FIE-HRMS','BdistachyonTechnical')[1],
-    thresh = 0.5
-)
-

The detected scans can then be checked by plotting an averaged chromatogram for these files. The infusion scans can also be plotted by supplying the range to the scans argument.

-
-plotChromFromFile(
-    metaboData::filePaths('FIE-HRMS','BdistachyonTechnical')[1],
-    scans = infusionScans
-)
-
-
-

-Simple Intensity Matrix Production - quick FIE-HRMS matrix investigations

-

The simplest funtionality of binneR is to read raw data vector of specified file paths, bin these to a given amu and aggregate across a given scan window. This can be useful for a quick assessment of FIE-HRMS data structures. Spectral binning can be performed using the readFiles() function as shown below. The example file within the package can be specified using the following.

-
-file <- metaboData::filePaths('FIE-HRMS','BdistachyonTechnical')[1]
-

Then the data can be spectrally binned using:

-
-res <- readFiles(file,dp = 2,scans = infusionScans)
-

This will return a list containing the intensity matrices for each ionisation mode, with the rows being the individual samples and columns the spectral bins.

-
-
-

-binneRlyse - metabolomics fingerprinting experiments

-

Routine FIE-HRMS metabolomic fingerprinting experiments can require rapid the processing of hundereds of MS files that will also require sample information such as biological classes for subsequent statistical analyses. The package allows for a Binalysis that formalises the spectral binning approach using an S4 class that not only bins the data to 0.01 amu but will also extract accurate m/z for each of these bins based on 0.00001 amu binned data. The accurate m/z data can be aggregated based on a specified class structure from which the modal accurate m/z is extracted. Some bin metrics are also computed that allow the assessment of the quality of the 0.01 amu bins.

-

The example data used here is from the metaboData package and consists of 10 replicate injections of a leaf tissue extract from the model grass species Brachypodium distachyon.

-
-

-Basic Usage

-

Firstly the file paths and sample information can be loaded for the example data set using the following:

-
-info <- metaboData::runinfo('FIE-HRMS','BdistachyonTechnical')
-
-files <-  metaboData::filePaths('FIE-HRMS','BdistachyonTechnical')
-

There are two main functions for processing experimental data:

-
    -
  • -detectParameters() - allows the auto detection of processing parameters. binParameters() can be use to manually dplyr::select these parameters.
  • -
  • -binneRlyse() - input data file paths and sample information to process using the selected parameters.
  • -
-
-

-Sample information

-

binneRlyse() requires the provision of sample information (info) for the experimental run to be processed. This should be in csv format and the recommended column headers include:

-
    -
  • -fileOrder - the file order in alphabetical order as returned by list.files()
    -
  • -
  • -injOrder - the injection order of the samples during FIE-HRMS analysis
  • -
  • -fileName - the sample file name
  • -
  • -batch - the sample batch
  • -
  • -block - the randomised block of the sample
  • -
  • -name - the sample name
  • -
  • -class - the sample class
  • -
-

The row orders of the info file should match the order in which the files paths are submitted to the binneRlyse() processing function.

-
-
-

-Parameters

-

Prior to spectral binning the processing parameters first need to be selected. The binning parameter can be detected using the detectParameters() function as shown below.

-
-parameters <- detectParameters(files)
-

These parameters specify the following:

-
    -
  • -scans - the scan indexes to use for binning
  • -
  • -cls - the column of the info that contains class information if relevant
  • -
-

Alternatively, parameters can be initialised using the binParameters function as shown below.

-
-parameters <- binParameters(scans = 6:14)
-

For and already initialised BinParameters object, parameters can be changed using the methods named after the parameter of interest. For example to change the scans of a given object:

-
-alternative_parameters <- parameters
-scans(alternative_parameters) <- 6:14
-
-
-

-Processing

-

Processing is simple and requires only the use of the binneRlyse() function. The input of this function is a vector of the paths of the data files to process, a tibble::tibble containing the sample info and a BinParameters object.

-

It is crucial that the positions of the sample information in the info file match the sample positions within the files vector. Below shows an example of how this can be checked by matching the file names present in the info with those in the vector.

-
-TRUE %in% (info$fileName != basename(files))
-

Spectral binning can then be performed with the following.

-
-analysis <- binneRlyse(files,info,parameters)
-

For data quality inspection, the infusion profiles this data can be plotted using:

-
-plotChromatogram(analysis)
-

The spectrum fingerprints using:

-
-plotFingerprint(analysis)
-

And the total ion counts using:

-
-plotTIC(analysis)
-

Density profiles for individual bins can be plotted by:

-
-plotBin(analysis,'n133.01',type = 'cls')
-
-
-

-Data Extraction

-

There are a number of functions that can be used to return processing data from a Binalysis object:

-
    -
  • -info() for sample information
  • -
  • -binnedData() for the spectrally binned matrices
  • -
  • -accurateData() for the accurate mass information and bin measures for each of the 0.01 amu bins
  • -
-
-
-
-

-Bin Metrics

-

There are a number of metrics that can be computed that allow the assessment of the quality of a given 0.01 amu bin in terms of the accurate m/z mzR::peaks present within its boundaries. These include both purity and centrality.

-
-

-Purity

-

Bin purity gives a metric of the spread of accurate m/z mzR::peaks found within a given bin and can be a signal for the presences of multiple real spectral mzR::peaks within a bin.

-

The purity metric is a value between 0 and 1 with a purity closer to 1 indicating that the accurate m/z present within a bin are found over a narrow region and therefore likely only to be as the result of 1 real mass spectral peak. A reduction in purity could indicate the presence of multiple mzR::peaks present within a bin.

-

Below shows example density plots of two negative ionisation mode 0.01 amu bins showing high (n133.01) and low (n146.97) purity respectively.

-

-

Bin n133.01, that has a purity very close to 1, has only one peak present. Bin n405.11, that has a reduced purity, clearly has two peaks present.

-
-
-

-Centrality

-

Bin centrality gives a metric of how close the mean of the accurate m/z are to the centre of a given bin and can give indication of whether a peak could have been split between the boundary of tow adjacent bins.

-

The centrality metric is a value between 0 and 1 with a centrality close to 1 indicating that the accurate m/z present within the boundaries of the bin are located close to the centre of the bin. Low centrality would indicate that the accurate m/z present within the bin are found close to the bin boundary and could therefore indicate bin splitting, were an mass spectral peak is split between two adjacent bins.

-

Below shows example density plots of two negative ionisation mode 0.01 amu bins showing high (n88.04) and low (n104.03) centrality respectively.

-

-

Bin n88.04 has a high centrality with single peak that is located very close to the center of the bin. Whereas bin n104.03 as low centrality with a single peak that is located very close to the upper boundary of the bin and could indicate that it has been split between this bin and bin n104.04.

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- -
-
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- - - - - - - - diff --git a/docs/bootstrap-toc.css b/docs/bootstrap-toc.css deleted file mode 100644 index 5a85941..0000000 --- a/docs/bootstrap-toc.css +++ /dev/null @@ -1,60 +0,0 @@ -/*! - * Bootstrap Table of Contents v0.4.1 (http://afeld.github.io/bootstrap-toc/) - * Copyright 2015 Aidan Feldman - * Licensed under MIT (https://github.com/afeld/bootstrap-toc/blob/gh-pages/LICENSE.md) */ - -/* modified from https://github.com/twbs/bootstrap/blob/94b4076dd2efba9af71f0b18d4ee4b163aa9e0dd/docs/assets/css/src/docs.css#L548-L601 */ - -/* All levels of nav */ -nav[data-toggle='toc'] .nav > li > a { - display: block; - padding: 4px 20px; - font-size: 13px; - font-weight: 500; - color: #767676; -} -nav[data-toggle='toc'] .nav > li > a:hover, -nav[data-toggle='toc'] .nav > li > a:focus { - padding-left: 19px; - color: #563d7c; - text-decoration: none; - background-color: transparent; - border-left: 1px solid #563d7c; -} -nav[data-toggle='toc'] .nav > .active > a, -nav[data-toggle='toc'] .nav > .active:hover > a, -nav[data-toggle='toc'] .nav > .active:focus > a { - padding-left: 18px; - font-weight: bold; - color: #563d7c; - background-color: transparent; - border-left: 2px solid #563d7c; -} - -/* Nav: second level (shown on .active) */ -nav[data-toggle='toc'] .nav .nav { - display: none; /* Hide by default, but at >768px, show it */ - padding-bottom: 10px; -} -nav[data-toggle='toc'] .nav .nav > li > a { - padding-top: 1px; - padding-bottom: 1px; - padding-left: 30px; - font-size: 12px; - font-weight: normal; -} -nav[data-toggle='toc'] .nav .nav > li > a:hover, -nav[data-toggle='toc'] .nav .nav > li > a:focus { - padding-left: 29px; -} -nav[data-toggle='toc'] .nav .nav > .active > a, -nav[data-toggle='toc'] .nav .nav > .active:hover > a, -nav[data-toggle='toc'] .nav .nav > .active:focus > a { - padding-left: 28px; - font-weight: 500; -} - -/* from https://github.com/twbs/bootstrap/blob/e38f066d8c203c3e032da0ff23cd2d6098ee2dd6/docs/assets/css/src/docs.css#L631-L634 */ -nav[data-toggle='toc'] .nav > .active > ul { - display: block; -} diff --git a/docs/bootstrap-toc.js b/docs/bootstrap-toc.js deleted file mode 100644 index 1cdd573..0000000 --- a/docs/bootstrap-toc.js +++ /dev/null @@ -1,159 +0,0 @@ -/*! - * Bootstrap Table of Contents v0.4.1 (http://afeld.github.io/bootstrap-toc/) - * Copyright 2015 Aidan Feldman - * Licensed under MIT (https://github.com/afeld/bootstrap-toc/blob/gh-pages/LICENSE.md) */ -(function() { - 'use strict'; - - window.Toc = { - helpers: { - // return all matching elements in the set, or their descendants - findOrFilter: function($el, selector) { - // http://danielnouri.org/notes/2011/03/14/a-jquery-find-that-also-finds-the-root-element/ - // http://stackoverflow.com/a/12731439/358804 - var $descendants = $el.find(selector); - return $el.filter(selector).add($descendants).filter(':not([data-toc-skip])'); - }, - - generateUniqueIdBase: function(el) { - var text = $(el).text(); - var anchor = text.trim().toLowerCase().replace(/[^A-Za-z0-9]+/g, '-'); - return anchor || el.tagName.toLowerCase(); - }, - - generateUniqueId: function(el) { - var anchorBase = this.generateUniqueIdBase(el); - for (var i = 0; ; i++) { - var anchor = anchorBase; - if (i > 0) { - // add suffix - anchor += '-' + i; - } - // check if ID already exists - if (!document.getElementById(anchor)) { - return anchor; - } - } - }, - - generateAnchor: function(el) { - if (el.id) { - return el.id; - } else { - var anchor = this.generateUniqueId(el); - el.id = anchor; - return anchor; - } - }, - - createNavList: function() { - return $(''); - }, - - createChildNavList: function($parent) { - var $childList = this.createNavList(); - $parent.append($childList); - return $childList; - }, - - generateNavEl: function(anchor, text) { - var $a = $(''); - $a.attr('href', '#' + anchor); - $a.text(text); - var $li = $('
  • '); - $li.append($a); - return $li; - }, - - generateNavItem: function(headingEl) { - var anchor = this.generateAnchor(headingEl); - var $heading = $(headingEl); - var text = $heading.data('toc-text') || $heading.text(); - return this.generateNavEl(anchor, text); - }, - - // Find the first heading level (`

    `, then `

    `, etc.) that has more than one element. Defaults to 1 (for `

    `). - getTopLevel: function($scope) { - for (var i = 1; i <= 6; i++) { - var $headings = this.findOrFilter($scope, 'h' + i); - if ($headings.length > 1) { - return i; - } - } - - return 1; - }, - - // returns the elements for the top level, and the next below it - getHeadings: function($scope, topLevel) { - var topSelector = 'h' + topLevel; - - var secondaryLevel = topLevel + 1; - var secondarySelector = 'h' + secondaryLevel; - - return this.findOrFilter($scope, topSelector + ',' + secondarySelector); - }, - - getNavLevel: function(el) { - return parseInt(el.tagName.charAt(1), 10); - }, - - populateNav: function($topContext, topLevel, $headings) { - var $context = $topContext; - var $prevNav; - - var helpers = this; - $headings.each(function(i, el) { - var $newNav = helpers.generateNavItem(el); - var navLevel = helpers.getNavLevel(el); - - // determine the proper $context - if (navLevel === topLevel) { - // use top level - $context = $topContext; - } else if ($prevNav && $context === $topContext) { - // create a new level of the tree and switch to it - $context = helpers.createChildNavList($prevNav); - } // else use the current $context - - $context.append($newNav); - - $prevNav = $newNav; - }); - }, - - parseOps: function(arg) { - var opts; - if (arg.jquery) { - opts = { - $nav: arg - }; - } else { - opts = arg; - } - opts.$scope = opts.$scope || $(document.body); - return opts; - } - }, - - // accepts a jQuery object, or an options object - init: function(opts) { - opts = this.helpers.parseOps(opts); - - // ensure that the data attribute is in place for styling - opts.$nav.attr('data-toggle', 'toc'); - - var $topContext = this.helpers.createChildNavList(opts.$nav); - var topLevel = this.helpers.getTopLevel(opts.$scope); - var $headings = this.helpers.getHeadings(opts.$scope, topLevel); - this.helpers.populateNav($topContext, topLevel, $headings); - } - }; - - $(function() { - $('nav[data-toggle="toc"]').each(function(i, el) { - var $nav = $(el); - Toc.init($nav); - }); - }); -})(); diff --git a/docs/docsearch.css b/docs/docsearch.css deleted file mode 100644 index e5f1fe1..0000000 --- a/docs/docsearch.css +++ /dev/null @@ -1,148 +0,0 @@ -/* Docsearch -------------------------------------------------------------- */ -/* - Source: https://github.com/algolia/docsearch/ - License: MIT -*/ - -.algolia-autocomplete { - display: block; - -webkit-box-flex: 1; - -ms-flex: 1; - flex: 1 -} - -.algolia-autocomplete .ds-dropdown-menu { - width: 100%; - min-width: none; - max-width: none; - padding: .75rem 0; - background-color: #fff; - background-clip: padding-box; - border: 1px solid rgba(0, 0, 0, .1); - box-shadow: 0 .5rem 1rem rgba(0, 0, 0, .175); -} - -@media (min-width:768px) { - .algolia-autocomplete .ds-dropdown-menu { - width: 175% - } -} - -.algolia-autocomplete .ds-dropdown-menu::before { - display: none -} - -.algolia-autocomplete .ds-dropdown-menu [class^=ds-dataset-] { - padding: 0; - background-color: rgb(255,255,255); - border: 0; - max-height: 80vh; -} - -.algolia-autocomplete .ds-dropdown-menu .ds-suggestions { - margin-top: 0 -} - -.algolia-autocomplete .algolia-docsearch-suggestion { - padding: 0; - overflow: visible -} - -.algolia-autocomplete .algolia-docsearch-suggestion--category-header { - padding: .125rem 1rem; - margin-top: 0; - font-size: 1.3em; - font-weight: 500; - color: #00008B; - border-bottom: 0 -} - -.algolia-autocomplete .algolia-docsearch-suggestion--wrapper { - float: none; 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- margin-top: -.25rem; - font-size: 0.8em; - font-weight: 400; - line-height: 1.25 -} - -.algolia-autocomplete .algolia-docsearch-footer { - width: 110px; - height: 20px; - z-index: 3; - margin-top: 10.66667px; - float: right; - font-size: 0; - line-height: 0; -} - -.algolia-autocomplete .algolia-docsearch-footer--logo { - background-image: url("data:image/svg+xml;utf8,"); - background-repeat: no-repeat; - background-position: 50%; - background-size: 100%; - overflow: hidden; - text-indent: -9000px; - width: 100%; - height: 100%; - display: block; - transform: translate(-8px); -} - -.algolia-autocomplete .algolia-docsearch-suggestion--highlight { - color: #FF8C00; - background: rgba(232, 189, 54, 0.1) -} - - -.algolia-autocomplete .algolia-docsearch-suggestion--text .algolia-docsearch-suggestion--highlight { - box-shadow: inset 0 -2px 0 0 rgba(105, 105, 105, .5) -} - -.algolia-autocomplete .ds-suggestion.ds-cursor .algolia-docsearch-suggestion--content { - background-color: rgba(192, 192, 192, .15) -} diff --git a/docs/docsearch.js b/docs/docsearch.js deleted file mode 100644 index b35504c..0000000 --- a/docs/docsearch.js +++ /dev/null @@ -1,85 +0,0 @@ -$(function() { - - // register a handler to move the focus to the search bar - // upon pressing shift + "/" (i.e. "?") - $(document).on('keydown', function(e) { - if (e.shiftKey && e.keyCode == 191) { - e.preventDefault(); - $("#search-input").focus(); - } - }); - - $(document).ready(function() { - // do keyword highlighting - /* modified from https://jsfiddle.net/julmot/bL6bb5oo/ */ - var mark = function() { - - var referrer = document.URL ; - var paramKey = "q" ; - - if (referrer.indexOf("?") !== -1) { - var qs = referrer.substr(referrer.indexOf('?') + 1); - var qs_noanchor = qs.split('#')[0]; - var qsa = qs_noanchor.split('&'); - var keyword = ""; - - for (var i = 0; i < qsa.length; i++) { - var currentParam = qsa[i].split('='); - - if (currentParam.length !== 2) { - continue; - } - - if (currentParam[0] == paramKey) { - keyword = decodeURIComponent(currentParam[1].replace(/\+/g, "%20")); - } - } - - if (keyword !== "") { - $(".contents").unmark({ - done: function() { - $(".contents").mark(keyword); - } - }); - } - } - }; - - mark(); - }); -}); - -/* Search term highlighting ------------------------------*/ - -function matchedWords(hit) { - var words = []; - - var hierarchy = hit._highlightResult.hierarchy; - // loop to fetch from lvl0, lvl1, etc. - for (var idx in hierarchy) { - words = words.concat(hierarchy[idx].matchedWords); - } - - var content = hit._highlightResult.content; - if (content) { - words = words.concat(content.matchedWords); - } - - // return unique words - var words_uniq = [...new Set(words)]; - return words_uniq; -} - -function updateHitURL(hit) { - - var words = matchedWords(hit); - var url = ""; - - if (hit.anchor) { - url = hit.url_without_anchor + '?q=' + escape(words.join(" ")) + '#' + hit.anchor; - } else { - url = hit.url + '?q=' + escape(words.join(" ")); - } - - return url; -} diff --git a/docs/index.html b/docs/index.html deleted file mode 100644 index 1f0c630..0000000 --- a/docs/index.html +++ /dev/null @@ -1,157 +0,0 @@ - - - - - - - -Spectral Processing for High Resolution Flow Infusion Mass Spectrometry • binneR - - - - - - - - - - -
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    Spectral Processing for High Resolution Flow Infusion Mass Spectrometry

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    A spectral binning approach for flow infusion electrospray high resolution mass spectrometry (FIE-HRMS) data. Includes tools for generating intensity matrices from converted raw data file formats such as .mzML and .mzXML, plotting chromatograms and total ion counts.

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    -

    -Installation

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    To download and install this development version run:

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    -remotes::install_github('aberHRML/binneR',build_vignettes = TRUE)
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    -Learn more

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    The package documentation can be browsed online at https://aberHRML.github.io/binneR/.

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    If this is your first time using binneR see the vignette for information on how to get started.

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    If you believe you’ve found a bug in binneR, please file a bug (and, if possible, a reproducible example) at https://github.com/aberHRML/binneR/issues.

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    Site built with pkgdown 1.6.1.

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    - - - - - - diff --git a/docs/link.svg b/docs/link.svg deleted file mode 100644 index 88ad827..0000000 --- a/docs/link.svg +++ /dev/null @@ -1,12 +0,0 @@ - - - - - - diff --git a/docs/news/index.html b/docs/news/index.html deleted file mode 100644 index ba35211..0000000 --- a/docs/news/index.html +++ /dev/null @@ -1,252 +0,0 @@ - - - - - - - - -Changelog • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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    -binneR 2.6.2 Unreleased -

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    • Improved themes of all plotting functions.

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    • Reduced the object size returned by all plotting functions.

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    -binneR 2.6.1 Unreleased -

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    • Fixed performance loss during bin metric calculation caused by the binning width retrieval.
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    -binneR 2.6.0 Unreleased -

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    • Removed the LazyData field from the DESCRIPTION file.

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    • Removed the Remotes field in the DESCRIPTION file as the metaboData dependency is now available on CRAN.

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    • The number of decimal places used for spectral binning can now be specified using the binner_dp global option or the BINNER_DP environment variable.

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    • The vignette example now uses the BdistachyonTechnical data set from metaboData.

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    • An in-package example data file is now used for documentation examples.

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    • The vignette chunks that require the metaboData package are no longer executed to avoid GitHub API rate limit issues.

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    • The file header gathering iostream error is now fixed for large data sets (> 1000 samples).

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    -binneR 2.5.3 Unreleased -

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    • Removed the potential for errors during build of the intensity matrices if identical accurate m/z are retrieved for a bin from multiple samples.
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    -binneR 2.5.2 Unreleased -

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    • Fixed I/O issues for sample sets over ~1200.

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    • Minor alteration to console output.

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    -binneR 2.5.1 Unreleased -

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    -binneR 2.5.0 Unreleased -

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    • S4 class Binalysis now inherits from S4 class BinParameters.

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    • Fixed retrieval of example data in the usage vignette

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    • version and creation_date slots added to Binalysis S4 class.

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    • Added additional accessor methods for the Binalysis S4 class.

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    • Fixed declaration of generics to ensure they are declared as standard generics.

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    • Added validators for Binalysis S4 class to ensure that sample information contains the correct fields and that the file names in the specified paths match those in the sample information.

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    -binneR 2.4.2 Unreleased -

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    -binneR 2.4.1 Unreleased -

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    -binneR 2.4.0 Unreleased -

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    • Added a NEWS.md file to track changes to the package.

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    • pkgdown site available at https://aberHRML.github.io/binneR/.

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    • Added binneR::readBinningParameters() for parsing binning parameters from YAML format.

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    • Accurate mass data and bin measures are now returned (binneR::accurateData()) per sample over per class previously.

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    • 0.01 amu bins can now be plotted by either averaged across all, by class (cls), or by sample using the type argument in binneR::plotBin().

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    • The pipe (%>%) from the magrittr package now re-exported.

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    • Unit test coverage now increased to 100%.

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    • Updated function documentation examples.

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    • Parallel processing in binneR is now implemented using the future package. Information on how this can now be used is available in the usage vignette.

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    • plan() from the future package is now re-exported.

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    Site built with pkgdown 1.6.1.

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-} -footer .pkgdown { - text-align: right; -} -footer p { - margin-bottom: 0; -} - -img.icon { - float: right; -} - -img { - max-width: 100%; -} - -/* Fix bug in bootstrap (only seen in firefox) */ -summary { - display: list-item; -} - -/* Typographic tweaking ---------------------------------*/ - -.contents .page-header { - margin-top: calc(-60px + 1em); -} - -dd { - margin-left: 3em; -} - -/* Section anchors ---------------------------------*/ - -a.anchor { - margin-left: -30px; - display:inline-block; - width: 30px; - height: 30px; - visibility: hidden; - - background-image: url(./link.svg); - background-repeat: no-repeat; - background-size: 20px 20px; - background-position: center center; -} - -.hasAnchor:hover a.anchor { - visibility: visible; -} - -@media (max-width: 767px) { - .hasAnchor:hover a.anchor { - visibility: hidden; - } -} - - -/* Fixes for fixed navbar --------------------------*/ - -.contents h1, .contents h2, .contents h3, .contents h4 { - padding-top: 60px; - margin-top: -40px; -} - -/* Navbar submenu --------------------------*/ - -.dropdown-submenu { - position: relative; -} - -.dropdown-submenu>.dropdown-menu { - top: 0; - left: 100%; - margin-top: -6px; - margin-left: -1px; - border-radius: 0 6px 6px 6px; -} - -.dropdown-submenu:hover>.dropdown-menu { - display: block; -} - -.dropdown-submenu>a:after { - display: block; - content: " "; - float: right; - width: 0; - height: 0; - border-color: transparent; - border-style: solid; - border-width: 5px 0 5px 5px; - border-left-color: #cccccc; - margin-top: 5px; - margin-right: -10px; -} - -.dropdown-submenu:hover>a:after { - border-left-color: #ffffff; -} - -.dropdown-submenu.pull-left { - float: none; -} - -.dropdown-submenu.pull-left>.dropdown-menu { - left: -100%; - margin-left: 10px; - border-radius: 6px 0 6px 6px; -} - -/* Sidebar --------------------------*/ - -#pkgdown-sidebar { - margin-top: 30px; - position: -webkit-sticky; - position: sticky; - top: 70px; -} - -#pkgdown-sidebar h2 { - font-size: 1.5em; 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- } -} diff --git a/docs/pkgdown.js b/docs/pkgdown.js deleted file mode 100644 index 7e7048f..0000000 --- a/docs/pkgdown.js +++ /dev/null @@ -1,108 +0,0 @@ -/* http://gregfranko.com/blog/jquery-best-practices/ */ -(function($) { - $(function() { - - $('.navbar-fixed-top').headroom(); - - $('body').css('padding-top', $('.navbar').height() + 10); - $(window).resize(function(){ - $('body').css('padding-top', $('.navbar').height() + 10); - }); - - $('[data-toggle="tooltip"]').tooltip(); - - var cur_path = paths(location.pathname); - var links = $("#navbar ul li a"); - var max_length = -1; - var pos = -1; - for (var i = 0; i < links.length; i++) { - if (links[i].getAttribute("href") === "#") - continue; - // Ignore external links - if (links[i].host !== location.host) - continue; - - var nav_path = paths(links[i].pathname); - - var length = prefix_length(nav_path, cur_path); - if (length > max_length) { - max_length = length; - pos = i; - } - } - - // Add class to parent
  • , and enclosing
  • if in dropdown - if (pos >= 0) { - var menu_anchor = $(links[pos]); - menu_anchor.parent().addClass("active"); - menu_anchor.closest("li.dropdown").addClass("active"); - } - }); - - function paths(pathname) { - var pieces = pathname.split("/"); - pieces.shift(); // always starts with / - - var end = pieces[pieces.length - 1]; - if (end === "index.html" || end === "") - pieces.pop(); - return(pieces); - } - - // Returns -1 if not found - function prefix_length(needle, haystack) { - if (needle.length > haystack.length) - return(-1); - - // Special case for length-0 haystack, since for loop won't run - if (haystack.length === 0) { - return(needle.length === 0 ? 0 : -1); - } - - for (var i = 0; i < haystack.length; i++) { - if (needle[i] != haystack[i]) - return(i); - } - - return(haystack.length); - } - - /* Clipboard --------------------------*/ - - function changeTooltipMessage(element, msg) { - var tooltipOriginalTitle=element.getAttribute('data-original-title'); - element.setAttribute('data-original-title', msg); - $(element).tooltip('show'); - element.setAttribute('data-original-title', tooltipOriginalTitle); - } - - if(ClipboardJS.isSupported()) { - $(document).ready(function() { - var copyButton = ""; - - $(".examples, div.sourceCode").addClass("hasCopyButton"); - - // Insert copy buttons: - $(copyButton).prependTo(".hasCopyButton"); - - // Initialize tooltips: - $('.btn-copy-ex').tooltip({container: 'body'}); - - // Initialize clipboard: - var clipboardBtnCopies = new ClipboardJS('[data-clipboard-copy]', { - text: function(trigger) { - return trigger.parentNode.textContent; - } - }); - - clipboardBtnCopies.on('success', function(e) { - changeTooltipMessage(e.trigger, 'Copied!'); - e.clearSelection(); - }); - - clipboardBtnCopies.on('error', function() { - changeTooltipMessage(e.trigger,'Press Ctrl+C or Command+C to copy'); - }); - }); - } -})(window.jQuery || window.$) diff --git a/docs/pkgdown.yml b/docs/pkgdown.yml deleted file mode 100644 index 752c6a1..0000000 --- a/docs/pkgdown.yml +++ /dev/null @@ -1,7 +0,0 @@ -pandoc: 2.11.4 -pkgdown: 1.6.1 -pkgdown_sha: ~ -articles: - binneR: binneR.html -last_built: 2021-11-11T20:52Z - diff --git a/docs/reference/BinParameters-class.html b/docs/reference/BinParameters-class.html deleted file mode 100644 index c23bf68..0000000 --- a/docs/reference/BinParameters-class.html +++ /dev/null @@ -1,171 +0,0 @@ - - - - - - - - -Spectral binning parameters class — BinParameters-class • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
    -
    - - - - -
    - -
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    - - -
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    An S4 class to store spectral binning parameters.

    -
    - - - -

    Slots

    - - - -
    -
    scans

    numeric vector containing the scan indexes to use for binning

    - -
    cls

    the column of class labels to use for aggregating accurate -mass data. Defaults to NULL where accurate mass data will be averaged -across all samples

    - -
    -

    See also

    - - - -
    - -
    - - -
    - - -
    -

    Site built with pkgdown 1.6.1.

    -
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    - - - - - - - - diff --git a/docs/reference/Binalysis-class.html b/docs/reference/Binalysis-class.html deleted file mode 100644 index 8cb2e60..0000000 --- a/docs/reference/Binalysis-class.html +++ /dev/null @@ -1,183 +0,0 @@ - - - - - - - - -Spectral binning analysis class — Binalysis-class • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
    -
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    - -
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    An S4 class to store spectrally binned data and accurate -mass information.

    -
    - - - -

    Slots

    - - - -
    -
    version

    package version

    - -
    creation_date

    creation date

    - -
    file_paths

    file paths for raw data

    - -
    sample_info

    tibble containing runinfo data

    - -
    binned_data

    list containing tibbles of spectrally binned data -for each acquisition mode

    - -
    accurate_mz

    tibble containin accurate mass information

    - -
    spectra

    list containing tibbles of headers and class master -mix fingerprints

    - -
    -

    See also

    - - - -
    - -
    - - -
    - - -
    -

    Site built with pkgdown 1.6.1.

    -
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    -
    - - - - - - - - diff --git a/docs/reference/Rplot001.png b/docs/reference/Rplot001.png deleted file mode 100644 index 17a358060aed2a86950757bbd25c6f92c08c458f..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 1011 zcmeAS@N?(olHy`uVBq!ia0y~yV0-|=9Be?5+AI5}0x7m6Z+90U4Fo@(ch>_c&H|6f zVg?3oArNM~bhqvg0|WD9PZ!6KiaBo&GBN^{G%5UFpXcEKVvd5*5Eu=C0SJK)8A6*F U7`aXvEC5;V>FVdQ&MBb@00SN#Z2$lO diff --git a/docs/reference/accurateData.html b/docs/reference/accurateData.html deleted file mode 100644 index 315d4fd..0000000 --- a/docs/reference/accurateData.html +++ /dev/null @@ -1,176 +0,0 @@ - - - - - - - - -Extract accurate mass data — accurateData • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
    -
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    Extract sample-wise accurate mass data and bin measures -for each 0.01 amu bin from a Binalysis object.

    -
    - -
    accurateData(x)
    -
    -# S4 method for Binalysis
    -accurateData(x)
    - -

    Arguments

    - - - - - - -
    x

    S4 object of class Binalysis

    - -

    Value

    - -

    A tibble containing sample wise accurate mass data.

    -

    See also

    - - - -
    - -
    - - -
    - - -
    -

    Site built with pkgdown 1.6.1.

    -
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    - - - - - - - - diff --git a/docs/reference/binParameters.html b/docs/reference/binParameters.html deleted file mode 100644 index f200db1..0000000 --- a/docs/reference/binParameters.html +++ /dev/null @@ -1,181 +0,0 @@ - - - - - - - - -Set spectral binning parameters — binParameters • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
    -
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    Selection of parameters to use for spectral binning.

    -
    - -
    binParameters(scans = 5:12, cls = character())
    - -

    Arguments

    - - - - - - - - - - -
    scans

    numeric vector containing the scan indexes to use for binning

    cls

    the column of class labels to use for aggregating accurate -mass data. Defaults to NULL where accurate mass data will be averaged -accross all samples

    - -

    Value

    - -

    S4 object of class BinParameters

    -

    See also

    - - - -

    Examples

    -
    p <- binParameters(scans = 6:17)
    -
    -
    - -
    - - -
    - - -
    -

    Site built with pkgdown 1.6.1.

    -
    - -
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    - - - - - - - - diff --git a/docs/reference/binneRlyse.html b/docs/reference/binneRlyse.html deleted file mode 100644 index 0698500..0000000 --- a/docs/reference/binneRlyse.html +++ /dev/null @@ -1,210 +0,0 @@ - - - - - - - - -Perform spectral binning — binneRlyse • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
    -
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    perform spectral binning.

    -
    - -
    binneRlyse(files, info, parameters = binParameters(), verbose = TRUE)
    - -

    Arguments

    - - - - - - - - - - - - - - - - - - -
    files

    character vector of file paths to use for spectral binning

    info

    tibble containing sample information

    parameters

    object of class BinParameters containing parameters -for spectral binning

    verbose

    show console output

    - -

    Value

    - -

    S4 object of class Binalysis.

    -

    Details

    - -

    Parallel processing is managed by the future package. This can -be specified using the plan() function. See the example below -and ?future::plan for details on how this can be specified.

    -

    By default, spectral binning is performed at the recommended 2 decimal -places. This can be altered by setting either the global option -binner_dp or the environment variable BINNER_DP.

    -

    See also

    - - - -

    Examples

    -
    if (FALSE) {
    -files <- metaboData::filePaths('FIE-HRMS','BdistachyonTechnical')
    -
    -info <- metaboData::runinfo('FIE-HRMS','BdistachyonTechnical')
    -
    -parameters <- detectParameters(files)
    -cls(parameters) <- 'class'
    -
    -## Optionally declare parallel processing backend
    -# plan(future::multisession,workers = 2)
    -
    -analysis <- binneRlyse(files, 
    -                       info, 
    -                       parameters = parameters)
    -}
    -
    -
    - -
    - - -
    - - -
    -

    Site built with pkgdown 1.6.1.

    -
    - -
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    - - - - - - - - diff --git a/docs/reference/binnedData.html b/docs/reference/binnedData.html deleted file mode 100644 index df92923..0000000 --- a/docs/reference/binnedData.html +++ /dev/null @@ -1,175 +0,0 @@ - - - - - - - - -Extract spectrally binned data — binnedData • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
    -
    - - - - -
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    Extract binned data from a Binalysis object.

    -
    - -
    binnedData(x)
    -
    -# S4 method for Binalysis
    -binnedData(x)
    - -

    Arguments

    - - - - - - -
    x

    Binalysis object

    - -

    Value

    - -

    A list containing tibbles of bin feature intensities for each -ionisation mode.

    -

    See also

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    - - -
    -

    Site built with pkgdown 1.6.1.

    -
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    - - - - - - - - diff --git a/docs/reference/cls.html b/docs/reference/cls.html deleted file mode 100644 index 19b7463..0000000 --- a/docs/reference/cls.html +++ /dev/null @@ -1,172 +0,0 @@ - - - - - - - - -cls — cls • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
    -
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    get and set class labels of a BinParameters object.

    -
    - -
    cls(x)
    -
    -# S4 method for BinParameters
    -cls(x)
    -
    -cls(x) <- value
    - -

    Arguments

    - - - - - - - - - - -
    x

    an S4 object of class BinParameters

    value

    character containing the column of class labels to use -for aggregating accurate mass data

    - - -
    - -
    - - -
    - - -
    -

    Site built with pkgdown 1.6.1.

    -
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    - - - - - - - - diff --git a/docs/reference/clusterType.html b/docs/reference/clusterType.html deleted file mode 100644 index d5dbd86..0000000 --- a/docs/reference/clusterType.html +++ /dev/null @@ -1,171 +0,0 @@ - - - - - - - - -clusterType — clusterType • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
    -
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    get and set cluster type of a BinParameters object.

    -
    - -
    clusterType(x)
    -
    -# S4 method for BinParameters
    -clusterType(x)
    -
    -clusterType(x) <- value
    - -

    Arguments

    - - - - - - - - - - -
    x

    an S4 object of class BinParameters

    value

    cluster type to use for parallel processing. FORK or PSOCK.

    - - -
    - -
    - - -
    - - -
    -

    Site built with pkgdown 1.6.1.

    -
    - -
    -
    - - - - - - - - diff --git a/docs/reference/detectClusterType.html b/docs/reference/detectClusterType.html deleted file mode 100644 index 9f62eb9..0000000 --- a/docs/reference/detectClusterType.html +++ /dev/null @@ -1,157 +0,0 @@ - - - - - - - - -Detect suitable cluster type — detectClusterType • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
    -
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    Detect appropriate cluster type from OS for parallel processing.

    -
    - -
    detectClusterType()
    - - - -

    Examples

    -
    detectClusterType() -
    #> [1] "FORK"
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    Site built with pkgdown 1.6.1.

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    - - - - - - - - diff --git a/docs/reference/detectInfusionScans.html b/docs/reference/detectInfusionScans.html deleted file mode 100644 index 81bf412..0000000 --- a/docs/reference/detectInfusionScans.html +++ /dev/null @@ -1,182 +0,0 @@ - - - - - - - - -Detect infusion profile scan range — detectInfusionScans • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
    -
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    Detect infusion scans for a set of FIE-MS infusion profiles.

    -
    - -
    detectInfusionScans(files, thresh = 0.5)
    - -

    Arguments

    - - - - - - - - - - -
    files

    character vector of file paths to use

    thresh

    detection threshold as a proportion of the peak of the -infusion profile

    - -

    Value

    - -

    Numeric vector of detected infusion scans.

    -

    See also

    - - - -

    Examples

    -
    file_paths <- system.file('example-data/1.mzML.gz',package = 'binneR')
    -
    -detectInfusionScans(file_paths)
    -#> [1]  5  6  7  8  9 10 11 12 13
    -
    -
    - -
    - - -
    - - -
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    Site built with pkgdown 1.6.1.

    -
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    - - - - - - - - diff --git a/docs/reference/detectParameters.html b/docs/reference/detectParameters.html deleted file mode 100644 index b4c6b58..0000000 --- a/docs/reference/detectParameters.html +++ /dev/null @@ -1,175 +0,0 @@ - - - - - - - - -Detect suitable spectral binning parameters — detectParameters • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
    -
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    Detect binning parameters from a given list of file paths.

    -
    - -
    detectParameters(files)
    - -

    Arguments

    - - - - - - -
    files

    character vector of file paths

    - -

    Value

    - -

    S4 object of class BinParameters

    -

    See also

    - - - -

    Examples

    -
    file_paths <-system.file('example-data/1.mzML.gz',package = 'binneR')
    -parameters <- detectParameters(file_paths)
    -
    -
    - -
    - - -
    - - -
    -

    Site built with pkgdown 1.6.1.

    -
    - -
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    All functions

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    BinParameters-class

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    Spectral binning parameters class

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    Binalysis-class

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    Spectral binning analysis class

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    binParameters()

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    Set spectral binning parameters

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    binneRlyse()

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    Perform spectral binning

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    detectInfusionScans()

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    Detect infusion profile scan range

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    detectParameters()

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    Detect suitable spectral binning parameters

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    scans() `scans<-`() cls() `cls<-`()

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    Get and set spectral binning parameters

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    plotBin()

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    Plot a spectral bin feature

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    plotCentrality()

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    Plot bin centrality histogram

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    plotChromFromFile()

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    Plot an infusion profile chromatogram from a file

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    plotChromatogram()

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    Plot an infusion profile chromatogram

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    plotFingerprint()

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    Plot a fingerprint mass spectrum

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    plotPurity()

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    Plot bin purity histogram

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    plotTIC()

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    Plot sample total ion counts

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    readBinningParameters()

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    Read binning parameters from file

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    readFiles()

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    Read and process mulitple data files

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    version() creationDate() filePaths() sampleInfo() binnedData() accurateData() binningParameters()

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    Binalysis class get methods

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    show(<BinParameters>) show(<Binalysis>)

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    Show methods for spectral binning classes

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    singleSample()

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    Perform single sample spectral binning

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    Site built with pkgdown 1.6.1.

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    - - - - - - - - diff --git a/docs/reference/info.html b/docs/reference/info.html deleted file mode 100644 index 5d637de..0000000 --- a/docs/reference/info.html +++ /dev/null @@ -1,171 +0,0 @@ - - - - - - - - -Extract sample information — info • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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    Extract sample meta information from a Binalysis object.

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    S4 object of class Binalysis

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    Value

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    A tibble containing sample meta information.

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    - - - - - - - - diff --git a/docs/reference/nCores.html b/docs/reference/nCores.html deleted file mode 100644 index 63bd0f8..0000000 --- a/docs/reference/nCores.html +++ /dev/null @@ -1,171 +0,0 @@ - - - - - - - - -nCores — nCores • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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    get and set number of cores of a BinParameters object.

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    Arguments

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    an S4 object of class BinParameters

    value

    number of cores to use for parallel processing

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    - - - - - - - - diff --git a/docs/reference/parameters.html b/docs/reference/parameters.html deleted file mode 100644 index d591e4b..0000000 --- a/docs/reference/parameters.html +++ /dev/null @@ -1,190 +0,0 @@ - - - - - - - - -Get and set spectral binning parameters — scans • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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    Get and set spectral binning parameters.

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    scans(x)
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    -scans(x) <- value
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    -cls(x)
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    -cls(x) <- value
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    -# S4 method for BinParameters
    -scans(x)
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    -# S4 method for BinParameters
    -scans(x) <- value
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    -cls(x)
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    -cls(x) <- value
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    Arguments

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    S4 object of class BinParameters

    value

    parameter value to set

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    - - - - - - - - diff --git a/docs/reference/plotBin.html b/docs/reference/plotBin.html deleted file mode 100644 index 1ba8b5e..0000000 --- a/docs/reference/plotBin.html +++ /dev/null @@ -1,180 +0,0 @@ - - - - - - - - -Plot a spectral bin feature — plotBin • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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    Kernal density plot of a specified spectral bin feature.

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    Arguments

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    bin

    0.01amu bin to plot

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    bin to be plotted as a total (all), class (cls) or -sample spectra.

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    - - - - - - - - diff --git a/docs/reference/plotCentrality.html b/docs/reference/plotCentrality.html deleted file mode 100644 index 2df0e28..0000000 --- a/docs/reference/plotCentrality.html +++ /dev/null @@ -1,176 +0,0 @@ - - - - - - - - -Plot bin centrality histogram — plotCentrality • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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    Plot the bin centrality distribution for a Binalysis object.

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    S4 object of class Binalysis

    histBins

    number of bins to use for histogram plotting

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    - -
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ziF7o9ZL&yV2P*!+QSoXX5D9@~*O23|rZHArrhN0NQT2#&57y&~fA~EZ{OSKnJg>*+ YnV?Dbrf - - - - - - - -Plot an infusion profile chromatogram from a file — plotChromFromFile • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -

    -
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    Plot and averaged infusion profile from a vector of specified -file paths.

    -
    - -
    plotChromFromFile(files, scans = c())
    - -

    Arguments

    - - - - - - - - - - -
    files

    character vector of file paths to use

    scans

    specify scans to highlight within the plot

    - - -

    Examples

    -
    file_paths <- system.file('example-data/1.mzML.gz',package = 'binneR')
    -
    -plotChromFromFile(file_paths, 
    -                  scans = detectInfusionScans(file_paths))
    -
    -
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    Site built with pkgdown 1.6.1.

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    -
    - - - - - - - - diff --git a/docs/reference/plotChromatogram.html b/docs/reference/plotChromatogram.html deleted file mode 100644 index 5498324..0000000 --- a/docs/reference/plotChromatogram.html +++ /dev/null @@ -1,173 +0,0 @@ - - - - - - - - -Plot an infusion profile chromatogram — plotChromatogram • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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    Plot an averaged infusion profile chromatogram from a -Binalysis object.

    -
    - -
    plotChromatogram(x)
    -
    -# S4 method for Binalysis
    -plotChromatogram(x)
    - -

    Arguments

    - - - - - - -
    x

    S4 object of class Binalysis

    - -

    See also

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    Site built with pkgdown 1.6.1.

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    -
    - - - - - - - - diff --git a/docs/reference/plotFingerprint.html b/docs/reference/plotFingerprint.html deleted file mode 100644 index f1d7cea..0000000 --- a/docs/reference/plotFingerprint.html +++ /dev/null @@ -1,171 +0,0 @@ - - - - - - - - -Plot a fingerprint mass spectrum — plotFingerprint • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
    -
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    Plot averaged spectrum fingerprint.

    -
    - -
    plotFingerprint(x)
    -
    -# S4 method for Binalysis
    -plotFingerprint(x)
    - -

    Arguments

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    x

    S4 object of class Binalysis

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    See also

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    Site built with pkgdown 1.6.1.

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    - - - - - - - - diff --git a/docs/reference/plotPurity.html b/docs/reference/plotPurity.html deleted file mode 100644 index 5f91a99..0000000 --- a/docs/reference/plotPurity.html +++ /dev/null @@ -1,176 +0,0 @@ - - - - - - - - -Plot bin purity histogram — plotPurity • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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    Plot the bin purity distribution for a Binalysis object.

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    plotPurity(x, histBins = 30)
    -
    -# S4 method for Binalysis
    -plotPurity(x, histBins = 30)
    - -

    Arguments

    - - - - - - - - - - -
    x

    S4 object of class Binalysis

    histBins

    number of bins to use for histogram plotting

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    See also

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    - - - - - - - - diff --git a/docs/reference/plotTIC.html b/docs/reference/plotTIC.html deleted file mode 100644 index cb4d338..0000000 --- a/docs/reference/plotTIC.html +++ /dev/null @@ -1,179 +0,0 @@ - - - - - - - - -Plot sample total ion counts — plotTIC • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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    Plot sample total ion counts.

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    plotTIC(x, by = "injOrder", colour = "block")
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    -# S4 method for Binalysis
    -plotTIC(x, by = "injOrder", colour = "block")
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    Arguments

    - - - - - - - - - - - - - - -
    x

    S4 object of class Binalysis

    by

    info column to plot against

    colour

    info column to provide colour labels

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    See also

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    - - - - - - - - diff --git a/docs/reference/readBinningParameters.html b/docs/reference/readBinningParameters.html deleted file mode 100644 index 0e5d064..0000000 --- a/docs/reference/readBinningParameters.html +++ /dev/null @@ -1,175 +0,0 @@ - - - - - - - - -Read binning parameters from file — readBinningParameters • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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    Parse binning parameters from a YAML formatted file.

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    readBinningParameters(file)
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    Arguments

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    file

    file path

    - -

    Value

    - -

    S4 object of class BinParameters.

    -

    See also

    - - - -

    Examples

    -
    file <- system.file('binning_parameters.yml',package = 'binneR')
    -parameters <- readBinningParameters(file)
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    Site built with pkgdown 1.6.1.

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    - - - - - - - - diff --git a/docs/reference/readFiles.html b/docs/reference/readFiles.html deleted file mode 100644 index a9d5b8b..0000000 --- a/docs/reference/readFiles.html +++ /dev/null @@ -1,196 +0,0 @@ - - - - - - - - -Read and process mulitple data files — readFiles • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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    Apply spectral binning on multiple data files.

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    readFiles(files, dp, scans)
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    Arguments

    - - - - - - - - - - - - - - -
    files

    A vector of converted data file paths

    dp

    An integer denoting the number of decimal places for spectral -binning

    scans

    A vector of scan numbers that should be retrieved

    - -

    Value

    - -

    A list containing peak lists for the relevant scans with combined -scan ranges for each present mode in the data file.

    -

    Details

    - -

    Parallel processing is managed by the future package. This can -be specified using the plan() function. See the example below -and ?future::plan for details on how this can be specified.

    - -

    Examples

    -
    ## Example file path
    -file_paths <- system.file('example-data/1.mzML.gz',package = 'binneR')
    -
    -## Optionally declare parallel processing backend
    -# plan(future::multisession,workers = 2)
    -                                                                        
    -## Process example file
    -res <- readFiles(file_paths,
    -                 dp = 2,
    -                 scans = detectInfusionScans(file_paths))
    -
    -
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    - - - - - - - - diff --git a/docs/reference/reexports.html b/docs/reference/reexports.html deleted file mode 100644 index 9506004..0000000 --- a/docs/reference/reexports.html +++ /dev/null @@ -1,170 +0,0 @@ - - - - - - - - -Objects exported from other packages — reexports • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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    These objects are imported from other packages. Follow the links -below to see their documentation.

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    future

    plan

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    magrittr

    %>%

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    - - - - - - - - diff --git a/docs/reference/results.html b/docs/reference/results.html deleted file mode 100644 index 4c7002f..0000000 --- a/docs/reference/results.html +++ /dev/null @@ -1,214 +0,0 @@ - - - - - - - - -Binalysis class get methods — version • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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    Methods for accessing spectral binning results from the Binalysis S4 class.

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    version(x)
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    -creationDate(x)
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    -filePaths(x)
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    -sampleInfo(x)
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    -binnedData(x)
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    -accurateData(x)
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    -binningParameters(x)
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    -# S4 method for Binalysis
    -version(x)
    -
    -# S4 method for Binalysis
    -creationDate(x)
    -
    -# S4 method for Binalysis
    -filePaths(x)
    -
    -# S4 method for Binalysis
    -sampleInfo(x)
    -
    -# S4 method for Binalysis
    -binnedData(x)
    -
    -# S4 method for Binalysis
    -accurateData(x)
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    -# S4 method for Binalysis
    -binningParameters(x)
    - -

    Arguments

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    x

    S4 object of class Binalysis

    - -

    Details

    - - -
      -
    • version - Extract package version used to create the object.

    • -
    • creationDate - Extract the creation date of the object.

    • -
    • filePaths - Extract the sample file paths.

    • -
    • sampleInfo - Extract sample meta information.

    • -
    • binnedData - Extract a binned data intensity matrix.

    • -
    • accurateData - Extract sample-wise accurate mass data and bin measures.

    • -
    • binningParametesrExtract the binning parameters.

    • -
    - -

    See also

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    Site built with pkgdown 1.6.1.

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    - - - - - - - - diff --git a/docs/reference/scans.html b/docs/reference/scans.html deleted file mode 100644 index cfd1496..0000000 --- a/docs/reference/scans.html +++ /dev/null @@ -1,171 +0,0 @@ - - - - - - - - -scans — scans • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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    get and set scans of a BinParameters object.

    -
    - -
    scans(x)
    -
    -# S4 method for BinParameters
    -scans(x)
    -
    -scans(x) <- value
    - -

    Arguments

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    x

    an S4 object of class BinParameters

    value

    numeric vector of scan numbers

    - - -
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    - - - - - - - - diff --git a/docs/reference/show-BinParameters-method.html b/docs/reference/show-BinParameters-method.html deleted file mode 100644 index 2130ba0..0000000 --- a/docs/reference/show-BinParameters-method.html +++ /dev/null @@ -1,166 +0,0 @@ - - - - - - - - -show-BinParameters — show,BinParameters-method • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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    show method for BinParameters class

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    - -
    # S4 method for BinParameters
    -show(object)
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    Arguments

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    object

    BinParameters Object

    - -

    Author

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    Jasen Finch jsf9@aber.ac.uk

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    - - - - - - - - diff --git a/docs/reference/show-Binalysis-method.html b/docs/reference/show-Binalysis-method.html deleted file mode 100644 index 771b76d..0000000 --- a/docs/reference/show-Binalysis-method.html +++ /dev/null @@ -1,166 +0,0 @@ - - - - - - - - -show-Binalysis — show,Binalysis-method • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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    show method for Binalysis class

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    # S4 method for Binalysis
    -show(object)
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    Arguments

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    object

    Binalysis Object

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    Author

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    Jasen Finch jsf9@aber.ac.uk

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    - - - - - - - - diff --git a/docs/reference/show.html b/docs/reference/show.html deleted file mode 100644 index 71aa4f0..0000000 --- a/docs/reference/show.html +++ /dev/null @@ -1,172 +0,0 @@ - - - - - - - - -Show methods for spectral binning classes — show,BinParameters-method • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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    Show methods for spectral binning classes.

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    - -
    # S4 method for BinParameters
    -show(object)
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    -# S4 method for Binalysis
    -show(object)
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    Arguments

    - - - - - - -
    object

    S4 objects of class BinParameters or Binanalysi

    - -

    Author

    - -

    Jasen Finch jsf9@aber.ac.uk

    - -
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    - - -
    - - -
    -

    Site built with pkgdown 1.6.1.

    -
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    - - - - - - - - diff --git a/docs/reference/singleSample.html b/docs/reference/singleSample.html deleted file mode 100644 index 1476303..0000000 --- a/docs/reference/singleSample.html +++ /dev/null @@ -1,197 +0,0 @@ - - - - - - - - -Perform single sample spectral binning — singleSample • binneR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
    -
    - - - - -
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    Perform spectral binning on a single sample.

    -
    - -
    singleSample(file, class = NA, verbose = TRUE)
    - -

    Arguments

    - - - - - - - - - - - - - - -
    file

    file path

    class

    optional class name

    verbose

    show console output

    - -

    Value

    - -

    S4 object of class Binalysis.

    -

    Details

    - -

    Parallel processing is managed by the future package. This can -be specified using the plan() function. See the example below -and ?future::plan for details on how this can be specified.

    -

    By default, spectral binning is performed at the recommended 2 decimal -places. This can be altered by setting either the global option -binner_dp or the environment variable BINNER_DP.

    -

    See also

    - - - -

    Examples

    -
    if (FALSE) {
    -file_path <- metaboData::filePaths('FIE-HRMS','BdistachyonTechnical')[1]
    -
    -## Optionally declare parallel processing backend
    -# plan(future::multisession,workers = 2)
    -
    -bd <- singleSample(file_path)
    -}
    -
    -
    - -
    - - -
    - - -
    -

    Site built with pkgdown 1.6.1.

    -
    - -
    -
    - - - - - - - - From 54520d6a6de12ec8607a24c69bdbc5a79ae280d4 Mon Sep 17 00:00:00 2001 From: jasenfinch Date: Thu, 18 Aug 2022 12:50:58 +0100 Subject: [PATCH 5/6] update README --- README.md | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index 512c4af..817e07d 100644 --- a/README.md +++ b/README.md @@ -12,7 +12,8 @@ > **Spectral Processing for High Resolution Flow Infusion Mass Spectrometry** A spectral binning approach for flow infusion electrospray high resolution mass spectrometry (FIE-HRMS) metabolome fingerprinting data. -Includes tools for generating intensity matrices from converted raw data file formats such as `.mzML` and `.mzXML`, plotting chromatograms and total ion counts. +The package includes an integrated workflow for generating spectrally binned intensity matrices from converted raw data file formats such as `.mzML` and `.mzXML`. +There are also tools for plotting chromatograms, spectra and total ion counts. The methodology is outlined in the article: @@ -23,7 +24,7 @@ The methodology is outlined in the article: To download and install this development version run: ``` r -remotes::install_github('aberHRML/binneR',build_vignettes = TRUE) +remotes::install_github('aberHRML/binneR') ``` ### Learn more From 05918d7130093833d550ca517484ab1defafdacb Mon Sep 17 00:00:00 2001 From: jasenfinch Date: Thu, 18 Aug 2022 12:56:34 +0100 Subject: [PATCH 6/6] Updated the package NEWS --- NEWS.md | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/NEWS.md b/NEWS.md index 3405011..fe542bd 100644 --- a/NEWS.md +++ b/NEWS.md @@ -1,3 +1,9 @@ +# binneR 2.6.3 + +* Fix the calculation of quartiles in [`binneR::plotTIC`](https://aberhrml.github.io/binneR/reference/plotTIC.html). + +* Added the DOI of the methodology article (https://doi.org/10.1007/s11306-022-01923-6) to the package DESCRIPTION and README. + # binneR 2.6.2 * Improved themes of all plotting functions.
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