Hi Chris, I think this is not a trivial feature, and you will probably need to to implement a lot of tweaks for particular situations. If I were you, I would start by splitting the RT and MZ ranges in a defined number of bins (e.g. 1000) and then using the your function (min/max/sum etc.) to combine all data points fitting into each bin. Empty bins can be estimated by averaging neighboring bins.
I am not saying this is an ideal solution, but it is quite straightforward and you can check how the results look. Cheers, Tomas On Thu, Sep 29, 2011 at 11:28 AM, Pudney Chris (ext) GBJH <chris.pud...@syngenta.com> wrote: > 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. > > Syngenta Limited, Registered in England No 2710846 > Registered Office : Syngenta Limited, European Regional Centre, Priestley > Road, Surrey Research Park, Guildford, Surrey, GU2 7YH, United Kingdom > > ________________________________ > This message may contain confidential information. If you are not the > designated recipient, please notify the sender immediately, and delete the > original and any copies. Any use of the message by you is prohibited. > ------------------------------------------------------------------------------ > All the data continuously generated in your IT infrastructure contains a > definitive record of customers, application performance, security > threats, fraudulent activity and more. Splunk takes this data and makes > sense of it. Business sense. IT sense. Common sense. > http://p.sf.net/sfu/splunk-d2dcopy1 > _______________________________________________ > Mzmine-devel mailing list > Mzmine-devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/mzmine-devel > > ------------------------------------------------------------------------------ All the data continuously generated in your IT infrastructure contains a definitive record of customers, application performance, security threats, fraudulent activity and more. Splunk takes this data and makes sense of it. Business sense. IT sense. Common sense. http://p.sf.net/sfu/splunk-d2dcopy1 _______________________________________________ Mzmine-devel mailing list Mzmine-devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/mzmine-devel
