new MS-Dial format - Githubissues

ipb-halle / MetFamily

Understanding metabolism is fundamental in biomedical and plant research and the identification and quantification of thousands of metabolites by mass spectrometry in modern metabolomics is a prerequisite for elucidating this area. However, the identification of metabolites is a major bottleneck in traditional approaches hampering advances. Here, we present a novel approach for the untargeted discovery of metabolite families offering a bird's eye view of metabolic regulation in comparative metabolomics. We implemented the presented methodology in the easy-to-use web application MetFamily to enable the analysis of comprehensive metabolomics studies for all researchers worldwide. MetFamily is available under http://msbi.ipb-halle.de/MetFamily/.

GNU General Public License v3.0

9 stars 8 forks source link

The format of the Height_.txt has changed since MS-Dial version 3.90.

A first look on the new format reveals the following changes:

NO changes to the MSP
a lot non-trivial changes to the Height_.txt that require some work

The new format of the Height_.txt is detectable. While the first 3 cells of the first column of the old format are empty, in the new format there are 4 empty cells. This is the result of a new row called "Batch ID”.

new row: Batch ID
new columns: Reference RT, Reference m/z, MSI level, Comment, **Mannually modified**, Total score, RT similarity

I also noticed a change in the handling of NA values: instead of No record now null, instead of -1 now null.

The number precision has changed to the worse: now fewer decimal places!

You maybe have noticed a typo in the column names! So I suggest to wait a little until the bugs are fixed, otherwise we need to change the MetFamily code again and again with each bugfix.

ipb-halle / MetFamily

new MS-Dial format #44