Hello,
Analysis and FormatConverter 2.1.2 are now live.
Analysis has had a bit of a top-level menu makeover, and that is the
probably the most noticeable change.
Other Analysis changes listed below.
Wayne
Added info message for resonance split.
Added Selected Resonances table; accessed from various parts of Analysis.
This gives a table of just a subset of resonances, e.g. for a peak or spin
system
Added Resonance Info table; accessed from various parts of Analysis. Gives
a table of a resonances shifts and the peak dims to which it is assigned.
Very useful for finding outliers
Lots of significant Analysis GUI rearrangements; button renamings, menu
renamings, menu shuffle, menu icons...
Changed Spin system typing Monte-Carlo search to proper
Metropolis-Hastings and nested sampling
Added 1.2 multiplier and 20 number of levels to edit contours
When making synthetic peaks from structure, you can now specify a minimum
peak intensity and duplicate peaks are avoided
Added ability to save shift differences as shift difference lists
MARS automatic backbone assignment is integrated and ready, subject to
approval by the author
When generating distance restraints you can now filter possibilities by
cutting off large distances according to a guide structure (e.g. model or
earlier ARIA run).
Added positive/negative contour toggle to top of spectrum window (in
Contours option)
We now allow specification of shift list and molecular system when making
synthetic peaks from shifts; before it used what was set else where for
the selected experiment.
In the chemical compound table the locally available entries are now
coloured differently
Change to peak annotations where {a}[b] [c] [d] can now become {a}[b] [c]
{a}[d] where appropriate.
Fix to remove spin system type cache, which was not updated. It is now
quicker anyhow.
When linking sequential spin systems there is now a choice of total peak
score or average peak score to rank the matches; total is the default.
Network anchoring reworked to make it work for solid state data
Crosshair is now tracked in Reference Chemical Shift Popup simulataneously
with spectrum windows.
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