Hi， MS-DIAL is the most excellent software that I have used. MS-DIAL can not only support analyze in Linux but also process the MSE spectral data. So I am very approciate your work. I am trying to use MS-DIAL to identification and annotation the metabolites. Recently, I found the Alignment msdial result (the raw matrix) is the matrix of Height, but I am in need of the matrix of Area instead of the matrix of Height, cause I feel Area data is more accurate than Height data. So could you please update your software of Linux platform which include the parameter to choose which type of raw data matrix to export, Height or Area. By the way, this is how I do in Windows version to get the Area data, I want to have the same Area data in Linux, too. Could you please help me about this requirement?
Hi, For LC-MS data, after running MS-DIAL, I got annotation results from AlignResult-*.msdial. I found the same annotation compound with different Average Rt(min) and same Average Mz, so how can I choose the right one? In this situation, all have same Annotation tag (VS1.0) and Total score. Hope someone can fix it.
Hello Cristina, if you load each alignment to a dataframe you can use the biggest as a reference. You can iterate over the others row-by-row and test each mz/rt pair for matches against every feature in the reference. When you obtain matches you could aggregate peak areas from both dfs in a new dataframe. This is fairly straightforward in Python. Chris
Hi, Chris. I am wondering the standard method to merge Alignments results. First, does the mz/rt pair is exactly the same or can have some tolerance? Secondly, do we need to match 'MS1 isotopic spectrum' and 'MS/MS spectrum', both the mz and the intensity?
