SMARTNMR

[Pancham Singh Kandiyal]

Hello SMART NMR Team:

Thank you for such a nice tool. I am planning to use SMART NMR. I tried this tool with some know compound HSQC data. I have some question.

1. As SMART is trained on known compounds, how good it is to dereplicate and quick identification of know compounds?

2. How efficient this tool for any kind of mixture analysis to dereplicate the known compounds present in sample?

3. Even using the HSQC data of known compounds, and on processing it, and in the supporting information of SMART paper it is shown that their is very less chemical shift perturbation of a same compound in different NMR solvent, then why we are not getting our known compound (on the basis of our input values) on the top or in top 10 to 20 compounds in the SMART results list?

As this tool work on 1H-13C input values, and sensitivity is a big problem for experiments like HSQC, due to very less sensitivity of NMR then other techniques, I think we can only work with visible HSQC peaks. What you would like to suggest that what should we do to see the peaks of metabolites in micro molar or even lesser concentration.

4. Can SMART tool tell us that what those HSQC peaks which are not matching to any compound?

I am excited to use this software and looking forward for your suggestion to clear my doubt.

Thank again for such a nice tool.

Best

Pancham