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Chromatography Toolbox

version 1.4.0.0 (17.2 MB) by James Dillon
Open-source code for processing chromatography data in the MATLAB programming environment.

16 Downloads

Updated 15 Apr 2018

GitHub view license on GitHub

Chromatography Toolbox takes an object-oriented approach to chromatography data processing using the MATLAB programming environment. Current features include:

1) File Conversion
2) Baseline Correction
3) Peak Detection
4) Peak Integration
5) Visualization

Supported file extensions include:
* Agilent (.D)
* Agilent (.MS)
* netCDF (.CDF)

Visit https://github.com/chemplexity/chromatography for more information about getting started.

Comments and Ratings (8)

Zhi Fang

Looks interesting but did not import the 3D .uv data from agilent .D folder.

I am trying to open a .RAW file using this toolbox. My .RAW file was created by the program "Total Chrome Navigator" running a Perkin-Elmer Clarus 500 gas chromatograph with a flame ionization detector. I installed the toolbox and declared the chromatography object but then get an error when trying to import the .RAW file. When the "import file" line runs a UI opens and I select the raw file, but then I get the following error:

Input data of type 'V.876176950' is currently unsupported.
[1/1] Error loading 'C:\Users\restofmypath\sample1.raw'
Unable to import selection

The full code is:

obj = Chromatography
data = obj.import('.RAW', 'progress', 'off');

This failed to load recently acquired Agilent ".D" chromatography files.

I suggest an edit in ExponentialGaussian.m, line 106 (after calculating the RMSDs):
rmsd(isnan(rmsd))=Inf
OR
rmsd(~isfinite(rmsd))=Inf

--Omer Markovitch--

When trying to import .RAW files, I get the following message:

>> data=obj.import('.RAW')

[IMPORT]

Importing 1 files...

Format : .RAW

Input data of type 'V.66' is currently unsupported.
[1/1] Error loading '/Users/michaelwagner/Desktop/raw files/Len.raw'
Unable to import selection

data =

1x0 struct array with fields:

id
name
file
sample
method
time
tic
xic
mz
backup
status
Is there anyway I can make these RAW files in V.66 type to a type that can be read by the toolbox?
I run experiments on a Thermo Q Exactive spectrometer. Not sure if this makes a difference. Thanks for any help!

Dear James Dillon, does your ImportMZXML function reads mzXML 3.1 format? If so, can I get the average of the whole chromatogram into a vector, and further into a matrix (from a batch of different analysis)?
Thanks

SINA

Updates

1.4.0.0

Fixed MATLAB File Exchange description.

MATLAB Release Compatibility
Created with R2014a
Compatible with any release
Platform Compatibility
Windows macOS Linux