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> I was looking for a way to check what was happening to NOESY peaks > that I had marked with a low figure of merit in the Shift Match Distance > Constraints popup and noticed that the Shift Match Report figures in View > Peak Groups could be refined. Currently peaks with a figure of merit > below the threshold are tossed out unceremoniously without being counted > so they appear in the the total of peaks that is shift matched (even > though they're not - see maths for l5 in testShiftMatch) and are missing > from the total reported as excluded. > > It might be handy to have an additional button to list the peaks > that are excluded on figure of merit grounds and if the counting were > fixed then then the number of constraints generated would match the number > of crosspeaks really shift matched. A new 'Poor Merit' category is now included for next update. - Appears as a button and in the stats. > PS I notice that the buttons of ViewPeakGroupsPopup still popup the last > peak selection viewed rather than an empty table or a warning if the > number of peaks in their group=0. Now fixed. Gives an empty table. T. ------------------------------------------------------------------------------- Dr Tim Stevens Email: [log in to unmask] Department of Biochemistry [log in to unmask] University of Cambridge Phone: +44 1223 766018 (office) 80 Tennis Court Road +44 7816 338275 (mobile) Old Addenbrooke's Site +44 1223 364613 (home) Cambridge CB2 1GA WWWeb: http://www.bio.cam.ac.uk/~tjs23 United Kingdom http://www.pantonia.co.uk ------------------------------------------------------------------------------- ------ +NH3CH(CH(CH3)OH)C(O)NHCH(CH(CH3)CH2CH3)C(O)NHCH(CH2CH2SCH3)CO2- ------- -------------------------------------------------------------------------------