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IonQuant

A label free quantification tool.

IonQuant is a label free quantification tool for timsTOF PASEF DDA and non-timsTOF (e.g., Orbitrap) data. It supports match-between-runs (MBR) and light/heavy chemical labeling.

It is fast

It is accurate and sensitive

System requirements

  1. Java 1.8+.
  2. ext folder from MSFragger.

Note: Bruker’s native library needs Visual C++ Redistributable for Visual Studio 2017 in Windows. If you see an error saying cannot find Bruker native library, please try to install the Visual C++ redistibutable.

Download

The latest IonQuant standalone JAR can be downloaded from here.

Usage

GUI

  1. Download FragPipe from here.
  2. Follow the tutorial.

Command line

java -jar IonQuant.jar <options> <.d/.mzML/.mzXML/.raw/.pepXML/_quant.csv files>
Options:
        --threads <integer>    # Number of threads. 0 = all logical cores. 
                               # Default: 0
        --mztol <float>        # MS1 tolerance in PPM. Default: 10.0
        --imtol <float>        # 1/K0 tolerance. Default: 0.05
        --rttol <float>        # Retention time tolerance. Unit: min. Default: 0.4
        --seedmz 0/1           # M/Z used as the start point of tracing. 
                               # 0 = calculated M/Z; 1 = observed M/Z. Default: 0
        --minisotopes 1/2/3    # Required isotopes in feature extraction. Default: 2
        --psm <string>         # Path to Philosopher's psm.tsv. One --psm indicates 
                               # one psm.tsv and can have multiple --psm. Optional.
                               # Default: <blank>
        --multidir <string>    # Output directory for the multi experimental result. 
                               # Optional. Default: <blank>
        --normalization 0/1    # Normalize the intensities across all runs. Default: 1
        --minions <integer>    # Minimum ions required in quantifying proteins. 
                               # Default: 2
        --proteinquant 1/2     # Protein quantification algorithm. 1 = top-N, 
                               # 2 = MaxLFQ. Default: 1
        --minfreq <float>      # Minimum required frequency of an ion being selected 
                               # for protein quantification. Default: 0.5
        --tp <int>             # Number of ions used in quantifying each protein. 
                               # If 0, using all ions. Default: 3
        --mbr 0/1              # Perform match-between-runs. Default: 0
        --mbrrttol <float>     # Retention time tolerance used in match-between-runs. 
                               # Unit: min. Default: 1.0
        --mbrimtol <float>     # 1/K0 tolerance used in match-between-runs. Default: 0.05
        --mbrtoprun <integer>  # Maximum number of matched runs in mapping one run. 
                               # Default: 3
        --mbrmincorr <float>   # Minimum required correlation coefficient in matching 
                               # two runs. Default: 0.5
        --ionmobility 0/1      # The data has ion mobility information or not (for 
                               # conventional LC-MS data). Default: 0
        --ionfdr <float>       # Transferred ion false discovery rate threshold. 
                               # Default: 0.01
        --peptidefdr <float>   # Transferred peptide false discovery rate threshold. 
                               # Default: 0.01
        --proteinfdr <float>   # Transferred protein false discovery rate threshold. 
                               # Default: 0.01
        --label <string>       # A pair of light and heavy labelling mass. Can have 
                               # multiple --label for multiple pairs of light and heavy 
                               # labelling, but one peptide can only have one of these 
                               # pairs. Format: <light mass>;<heavy mass>. Optional. 
                               # Default: <blank>
        --requantify 0/1       # Re-quantify unidentified feature based on identified 
                               # feature. Only activate when --label is not empty. Default: 0

Note: in some high-performance computing (HPC) servers, you may need to explicitly specify --threads <integer> in case that Java cannot correctly get the logical core number.

Publication

Fast quantitative analysis of timsTOF PASEF data with MSFragger and IonQuant
Fengchao Yu, Sarah E. Haynes, Guo Ci Teo, Dmitry M. Avtonomov, Daniel A. Polasky, Alexey I. Nesvizhskii
Molecular & Cellular Proteomics July 2, 2020, mcp.TIR120.002048; DOI: 10.1074/mcp.TIR120.002048