Who Could Participate in #NMRCAVES

20 Jan

I recently posted about the project that will become known as NMRCAVES, NMR Computer-Assisted Verification and Elucidation Systems. This will be a workshop to be held at SMASH. There will be no workshop without two essential ingredients: participants and data.

The participants will need to be willing participants to work with us with their software, algorithms and approaches to test their systems on data. The data will be data supplied by the community and provided to the participants in a blind study to test their  systems.

To populate the workshop is the first challenge. if we cannot get enough participants then even though we might get an abundance of data there will be no workshop to hold if we cannot engage the groups to work with it. There are a limited number of groups/individuals working in the areas of computer-assisted structure verification and elucidation by NMR. I have listed them below. No offense meant if I have accidentally  missed anyone out. Also, they are listed in alphabetical order so no favoritism either…


ACD/Labs Structure Verification with NMR Predictors

Bruker Complete Molecular Confidence

Mestre Labs MNova

Sciencesoft VerifyIt


ACD/Labs Structure Elucidator

Jmnsoft LSD

SENECA package for Computer Assisted Structure Elucidation (CASE) ported into the CDK

Sciencesoft AssembleIT

Can anyone point me to groups or software solutions  that I am missing and other potential solutions out in the community that I should approach? I will be approaching the listed groups with an invite to participate in NMRCAVES and then will be asking the community if you are willing to provide data for the project!


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