Need for Speed (postscript)
R.Beynon at liverpool.ac.uk
Sun Jul 15 15:58:32 EDT 2007
Thanks to everyone who responded (Mark Schonewille, Mark Smith, Viktoras Didziulis, Robert Brenstein, apologies if I forgot anyone) - a whole range of solutions, including arrays, databases and 'just' variables. Anyway, I coded up the brute force method without any finess... here's the business bit of the script with some frippery...
put the number of lines in field "massList" into peptides
put "Processing " & peptides & " masses, please wait..." into field "Output"
put the long time into field "Start"
put empty into outputData
set the tabstops of field "Output" to 120, 390, 10,20
put field "ppm" into ppm
REPEAT for each line pepMass in field "massList"
put "NEW SEARCH, MASS = " & pepMass & " at " & ppm & " ppm error" & return after outputData
put pepMass * ppm/1000000 into massError
REPEAT for each line peptide in seqDB
put the third word of peptide into dbMass
IF abs(pepMass-dbMass) <= massError THEN put peptide & "K" & tab & dbMass-pepMass & return after outputData
put "====================" & return after outputData
put outputData into field "Output"
put the long time into field "Stop"
I ran a brutal test, of 45,000 lines in massList and 16,000 lines in seqDB
My crude attempt seems to be capable, even running within the Rev IDE, of completing the 720million comparisons in about 30minutes (OK, admittedly CoreDuo 2.66GHz, 2GB RAM). That's 24million a minute! (I deliberately put some searches that would match at the end of seqDB, to be sure I searched through most of the file each time). I am pretty happy with this, and I'd be looking for at least a 10-fold gain in speed to code up a harder solution.
Do you experts thing a 10-fold gain is feasible? 100-fold?
Prof R J Beynon[h]
Proteomics and Functional Genomics Group
Faculty of Veterinary Science
University of Liverpool
Crown Street, Liverpool L69 7ZJ
Phone: +44 151 794 4312
Fax: +44 151 794 4243
Email: r.beynon at liv.ac.uk
This email was sent on Sun, 15 Jul, 2007 at 8:58 PM.
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