Contribution to SMART

[benidd...@gmail.com]

Hello,

Is it possible to contribute to the SMART database by uploading HSQC data from my own library of NPs ?

This will help to get more compounds from the community (like for the GNPS).

Best,

Mehdi

[beowu...@gmail.com]

Dear Mehdi,

Thank you very much for your interest in sharing your HSQC data with SMART. Briefly, yes, you can. Please go through the data contribution instruction (https://mwang87.github.io/SMART_NMR_Documentation/smart_contribution/) for the format of data submission. We only need HSQC data table of your compounds and limited information about your compounds. Please let us know if you have any questions.

Best,

Chen

[benidd...@gmail.com]

Ok Great Thank you Chen.

Now, I need a tool to convert quickly my HSQC data into a SMART compatible format.

Best,

Mehdi

[beowu...@gmail.com]

Hi Mehdi,

You are welcome. If you are using Bruker Topspin to collect your HSQC data, please see Joe Egan's method for converting peak picking file to tables. 

https://groups.google.com/d/msg/smartnmr/gcdSIor3aqo/5aRtkHzDAAAJ

Best,

Chen

[Raphael Reher]

Hi Mehdi,

for data processing with MestreNova and how the imnput should look like, please find here the instructions: https://mwang87.github.io/SMART_NMR_Documentation/smart_usage/

Briefly it's just a simple tab -or comma-separated table of 1H and their corresponding 13C shifts, so that it looks like this:

1H,13C

7.29,130.8

3.51,40.2

Let me know if you need further help.

Best,

Raphael

[Raphael Reher]

One addition, also peak processing and exporting with TopSpin can be easily done manually.

I will update the instructions soon.

[Joseph Egan]

Hello Everyone,

If it helps, I have a script that takes mestrenova outputs and formats them directly as well.

I'd be happy to pass that along.

Cheers,

Joe

On Wednesday, March 25, 2020 at 2:08:47 PM UTC-7, Raphael Reher wrote:

One addition, also peak processing and exporting with TopSpin can be easily done manually.

I will update the instructions soon.

On Wednesday, March 25, 2020 at 2:07:30 PM UTC-7, Raphael Reher wrote:

Hi Mehdi,

for data processing with MestreNova and how the imnput should look like, please find here the instructions: https://mwang87.github.io/SMART_NMR_Documentation/smart_usage/

Briefly it's just a simple tab -or comma-separated table of 1H and their corresponding 13C shifts, so that it looks like this:

1H,13C

7.29,130.8

3.51,40.2

Let me know if you need further help.

Best,

Raphael

[beowu...@gmail.com]

Hi Joe,

Sounds great. Thank you very much! Also do you by any chance know how to convert Jeol Delta peak lists?

Best,

Chen

[Joseph Egan]

Actually, that is on my to-do list!

The only problem is that I don't have any delta raw data...

But if there's a need, I'll get to it. I'll send it along when I'm done.

Cheers,

Joe

[benidd...@gmail.com]

Thank you very much for your help. I will try the script for TopSpin data.

Another question: Is it possible to know what are the compounds that were already uploaded on the database ?

Thank you

Mehdi

[beowu...@gmail.com]

Hi Joe,

Thank you! I will share my example Delta raw data to you.

Best,

Chen

[beowu...@gmail.com]

Hi Mehdi,

Our compounds are mainly from three sources: Jeol NMR database (https://www.j-resonance.com/en/nmrdb/) (experimental data), Marinlit (predicted), and NP Atlas (predicted). Probably you are sending us experimental data your have on your end. So please see whether your compounds are in the Jeol database.Even if your compounds are already in our database, you can send us your duplicated data.

Best,

Chen

[YUE sun]

I am trying to view my data on moliverse  but its giving an error;Error fetching projector configCannot fetch projector config, possibly a Cross-Origin request error.If you see it, I hope you can write back to me. Thank you very much