Chemstation would do the trick. However, I've been using VMware to emulate XP on OSX Lion. I'm doing so because I'm also trying to model with Wolfram, Matlab, and running the statistics with JMP on the same machine. I've played with some of the R packages and chemometrics as well as some of the C++ source but I'm not the worlds greatest programmer. What I need is .NetCDF or .mzxml conversion from raw .D data from an Agilent machine. I've converted to CSV in many cases when modeling. However direct loading of .NetCDF or .mzxml would improve functionality of the tandem system so metablomics exploration could begin nearly simultaneously with the acquisition of the .D files.
Do you think exporting within Chemstation is still the right choice?
What about losses from file extension?
Any ideas on third party open source conversion software for OSX?
Data Formats:
Comma Separated Values (.csv) format datasets, including :
Compound concentration data - cow, four groups (download)
Compound concentration data - human, two groups (download)
Binned NMR/MS spectra data (download)
Processed peak intensity table (download)
Time-series peak intensity data (download)
Zipped files (.zip) format datasets, including :
NMR peak lists (2 columns - chemical shift and intensity) (download)
MS peak lists (2 columns - mass and intensity) (download)
MS peak lists (3 columns - mass, retention time, and intensity) (download)
LC/GC - MS spectra (NetCDF, mzDATA, or mzXML) (download)
Here is the bioinformatics protocol for metabolic predictions using outliers in conjunction with NMR, LC/GC/MS, and HPLC.
http://onlinelibrary.wiley.com/doi/10.1 ... 234.d02t04
Any help is always a great help.
Dan