Lab Software

We are happy to provide the NMR community with the following software that we’ve developed. Except for PACES, these are all written in standard C++, and should run on any platform.  We have tried to provide precompiled binaries when possible, but otherwise the building steps should be pretty straightforward. The source code is provided for all of these.

1. Spectral Reconstruction for Sparsely Sampled NMR Data: SCRUB/CLEAN 







2. Automated Sequential Assignment with Exhaustive Search: PACES











Projection-Reconstruction NMR (PR-NMR)  

  1. PR-CALC – This software reconstructs the spectra from projections (note that this package includes PRSP and some of our tools and utilities)
  2. PRSP – This software separates intermodulated projections

Pulse Sequences

  1. 3D Just-in-time (JIT) gHN(ca)CO-MQ-TROSY  (JMR 2006; 181: 177-180)
  2. 4D RCSS gTE-HCCH-TOCSY (JBNMR 2008; 42: 225-239)
  3. 4D RCSS Diagonal-suppressed TROSY-NOESY-TROSY (TNT) (JMR 2010; 204: 173-178)
  4. 4D RCSS Time-shared methyl-amide NOESY (JACS 2012: 134: 18619-30)
  5. 4D RCSS gChmqc-NOE-Chsqc (JBNMR 2014: 59: 51-6)

Varian Manuals (6.1)

  1. Commands
  2. Programming
  3. Pulse Sequence
  4. Liquids

Spectrometer References