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CDF2MAT Automated SCRIPT to import NETCDF files to MATLAB | RESAMPLING added to correct RESHAPE for non-integer MS acquisition rates in GCxGC-MS data

Harvard Dataverse (Africa Rice Center, Bioversity International, CCAFS, CIAT, IFPRI, IRRI and WorldFish)

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Title CDF2MAT Automated SCRIPT to import NETCDF files to MATLAB | RESAMPLING added to correct RESHAPE for non-integer MS acquisition rates in GCxGC-MS data
 
Identifier https://doi.org/10.7910/DVN/WMTEMF
 
Creator Hantao, Leandro Wang
Teixeira, Carlos Alberto
Ferreira, Victor Hugo Cavalcanti
 
Publisher Harvard Dataverse
 
Description Function name "cdf2mat"

Please use this function to open MS-based chromatographic data from NETCDF (*.CDF) files.
Resampling included for non-integer acquisition rates. Outputs nominal mass. Script optimized to process data from comprehensive two-dimensional gas chromatography coupled to mass spectrometry (GCxGC-MS). Updated to remove negative noise signal.

INPUT
file: Opens the netCDF like 'Sample01.CDF'
rate_MS: Desired integer acquisition rate

OUTPUT
FullMS Full MS chromatogram (second order data tensor)
axis_min Retention time axis in minutes
axis_mz m/z axis in Daltons

I/O: [TIC,FullMS,axis_min,axis_mz] = cdf2mat(file,rate_MS)

Compiled with MATLAB R2021b (v.9.11.0.1809720). Requires the Signal Processing Toolbox (v.9.0).
Based on netCDFload.m (Murphy, Wenig, Parcsi, Skov e Stuetz) e de iCDF_load (Skov e Bro 2008).
K.R. Murphy, P. Wenig, G. Parcsi, T. Skov, R.M. Stuetz (in press) Characterizing odorous emissions using new software for identifying peaks in chemometric models of GC-MS datasets. Chem Intel Lab Sys.
doi: 10.1016/j.chemolab.2012.07.006
Skov T and Bro R. (2008) Solving fundamental problems in chromatographic analysis, Analytical and Bioanalytical Chemistry, 390 (1): 281-285.
doi: 10.1007/s00216-007-1618-z
 
Subject Chemistry
Computer and Information Science
GCxGC
MS
Chemometrics
MATLAB
Data science
 
Language English
 
Contributor Hantao, Leandro Wang