Hi,
I performed Metabolomics analysis on my sample. I saw some PEG contamination but also I saw lots of metabolites.
I have a control sample and treated sample.
I have extracted the data using Xcalibur (freestyle). I have the .CSV files with me. I can see the m/z ratios and the absolute intensity but I cannot be sure which m/z ratio corresponds to which metabolites.
I would be grateful if someone can suggest some software to do so.
Collaborate, collaborate, collaborate with a Metabolomics experts in your local university/ institution for a "formal" one. Easier route than to expect some one do it for free and keep advicing on line! : ) First one is the easier route, Pratik.
@Giuseppe: Thanks a lot. I just have two samples. That's it. I have data in the form of m/z ratio and intensity. HOw can I further modify it?
1) did you acquire the data in centroid mode or profile mode? If profile mode, you will first need to centroid the data. If centroid mode, you've already destroyed a lot of the data you could use for data analysis and will have to improvise.
2) There are several open source software packages that can be used for LC/MS data analysis. MZmine, OpenMS, XCMS, etc. They all take various user-defined parameters at various steps to use them. This is where having profile data is helpful.
If you have profile data I recommend reading through the attached reference.
Method Mass Spectral Data Processing
@Luke: Thanks!
I have just obtained the data. I am using MZmine and using retention time alongwith some parameters for analysis. I am just changing parameters currently so that I can get sensible output.
I would be grateful if I can get more additional help.
Regards,
Pratik
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