General

We have nine different speakers in a 1 hour 40 minute time slot. The main purpose is to show the integrated pipeline and how it is working, and with so little time we cannot say anything much about the science. The general message from each participant would be something like:

• This is what we do
  
• See how easily you can do it from the Extend-NMR interface
• Push this button
• See, all the nice results, back and ready to look at

Each participant (or pair of participants) has a ten minute slot. We would like to do a running demonstration, interleaved with some slides  from each. A more or less live demonstration is probably the most convincing way to show that this now works together. The demo must be done on a single computer - if possible we will have two computers and two screens so we can do the powerpoint from the other computer.

The demonstration would be done either by each group or by CCPN people, whichever is most practical. It is a major point that the information goes from each program back to the set of data and is accessible for other programs to view, and the easiest way of showing that is often to display the results in Analysis. That would make Analysis and/or the Extend-NMR interface rather ubiquituous, appearing at the end of everybody's presentation. In return we would not have a ten-minute section or slides specifically about Analysis.

MDD and PRODECOMP will use their own test data for demonstration. Everybody else should use the shared test data set from our web site, so that it all makes for a coherent story. Everything should be pre-calculated, so we can show how to launch a program but already have the results ready.

The way we see it, the program should be as below, which represents a small change from the published program. We are proposing some points to make - this is in addition to the slides presenting what the program does. Note that this is a draft. We are inviting your comments.

Someone (5 min)
Introduction, NMR pipeline, present the test data set.

Bruker (10 min)
TOPSPIN, data export to CCPN, launch ExtendNMR  GUI. Show experiment in CCPN easily imported from Bruker (e.g. 2D HSQC)

PRODECOMP (10 min)
Live demo. Run from CCPN, using existing peaks to define intervals. Look at results in PRODECOMP shape viewer and as reconstructed spectra in CCPN (read from USF3).

MDD (10 min) Live Demo? Import data to CCPN (USF3) and show results as reconstructued spectra (we probably will not have time to get the nice shape viewer ready for Berlin).

Kalbitzer group (10 min)
Launch peak picker from inside analysis. Display results.

ARIA and ISD (10 min)
Launch programs from Extend-NMR GUI. Show program-specific interfaces. Show results back in Analysis.

HADDOCK (10 min)
Launch from ExtendNMR GUI. Haddock server and web site. Show results.

CING (10 min)
Submit data from ExtendNMR GUI. Show results in HTML. Import per-residue validation data back and view them on structures in Analysis, comparing ARIA and HADDOCK on protein-DNA complex, and ARIA and ISD on a single protein domain.

Deposition (10 min)
Prepare deposition with ECI, launch from ExtendNMR GHI, and go through deposition process (ADIT, Autodep).

Chris Spronk (5 min)
FormatConverter. Focus on FormatConverter as a way of bringing things into CCPN.