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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.

18 Downloads

Updated 15 Apr 2018

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 (6)

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

SINA (view profile)

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

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