G'day,
I'm starting work on a module that given a set of raw data files produces a new raw data file that is the result of combining the input raw data files. The way in which the files are combined is some simple operator, e.g sum/min/max/mean/median etc.
On the face of it this seems simple but the devil is in the detail...
First issue is how to "align" scans (for more than two raw data files). Raw data files are collections of scans but different files can have different numbers of scans with the scans having different sets of RTs.
Basically, I want to form groups of scans such that each group contains (at most) one scan from each file, the intra-group differences in RTs is minimised, the groups are ordered (for any pair of groups, the scans in one group have RTs that are less than the RTs of the correspond (from same file) scans in the other group).
Second issue is once you have aligned the RTs, how to align the spectra for a group of scans. Each spectrum is a collection of data points (m/z, I). Again, for more than two raw data files it's a similarly tricky proposition.
I can think of two possible ways forward (that side-step these difficulties):
1. Restrict the module to two raw data files, or
2. Specify a reference raw data file - the alignment problems then reduce to finding the nearest scans and data points to those in the reference raw data file
Any thoughts on this would be appreciated.
Thanks,
Chris.
I'm starting work on a module that given a set of raw data files produces a new raw data file that is the result of combining the input raw data files. The way in which the files are combined is some simple operator, e.g sum/min/max/mean/median etc.
On the face of it this seems simple but the devil is in the detail...
First issue is how to "align" scans (for more than two raw data files). Raw data files are collections of scans but different files can have different numbers of scans with the scans having different sets of RTs.
Basically, I want to form groups of scans such that each group contains (at most) one scan from each file, the intra-group differences in RTs is minimised, the groups are ordered (for any pair of groups, the scans in one group have RTs that are less than the RTs of the correspond (from same file) scans in the other group).
Second issue is once you have aligned the RTs, how to align the spectra for a group of scans. Each spectrum is a collection of data points (m/z, I). Again, for more than two raw data files it's a similarly tricky proposition.
I can think of two possible ways forward (that side-step these difficulties):
1. Restrict the module to two raw data files, or
2. Specify a reference raw data file - the alignment problems then reduce to finding the nearest scans and data points to those in the reference raw data file
Any thoughts on this would be appreciated.
Thanks,
Chris.
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