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Merge PR bioconda#28500, commits were: 
 * Add ProteomIQon.PSMBasedQuantification
 * Merge branch 'master' of https://github.com/bioconda/bioconda-recipes
 * Merge branch 'master' of https://github.com/bioconda/bioconda-recipes
 * Merge pull request #1 from bioconda/master

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ZimmerA authored May 17, 2021
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42 changes: 42 additions & 0 deletions recipes/proteomiqon-psmbasedquantification/meta.yaml
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{% set version = "0.0.4" %}
{% set sha256 = "1588e773958ff09ff8d3023b1f6b4a14821b909bf7c700b8c75c9b4305f93cff" %}

package:
name: proteomiqon-psmbasedquantification
version: '{{ version }}'

source:
url: https://www.nuget.org/api/v2/package/ProteomIQon.PSMBasedQuantification/{{ version }}
sha256: '{{ sha256 }}'

build:
noarch: generic
number: 0
script:
- dotnet tool install --add-source $SRC_DIR --tool-path $PREFIX/bin --version {{ version }} ProteomIQon.PSMBasedQuantification

requirements:
host:
- dotnet-sdk
run:
- dotnet-runtime

test:
commands:
- proteomiqon-psmbasedquantification --help

about:
home: https://csbiology.github.io/ProteomIQon/
license: MIT
summary: The quantification tool was designed to allow label-free quantification as well as quantification of full metabolic labeled samples.
description: |
Given an MS run in the mzLite or mzml format and a list of fdr controlled peptide spectrum matches, this tool iterates accross all identified MS/MS scans and groups them by
the assigned peptide ion. The scan times of each MS/MS spectrum are then weighted according to the quality of each match to build an reliable estimator for the scan time of
the peptide ion in question. This scan time estimator, combined with the monoisotopic m/z, is then used to extract an ion chromatogram. Using wavelet based peak detection
techniques we identify all peaks present in the XIC and select the most probable peak our target for quantification. Using parameter estimation techniques we subsequently
use peak fitting to fit a set of two gaussian models to the detected peak, from whom the one with the better fit is selected. This allows us not only to report how well
the signal fitted to the theoretical expected peak shape but also to obtain accurate estimates for the peak area, our estimator for peptide ion abundance.
The quantification tool was designed to allow label-free quantification as well as quantification of full metabolic labeled samples. For this we use the known identity
of one of the the peptide ions and calculate the m/z of the unobserved differentially labeled counterpart to extract and quantify the corresponding XIC.
dev_url: https://github.com/CSBiology/ProteomIQon
doc_url: https://csbiology.github.io/ProteomIQon/tools/PSMBasedQuantification.html

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