Re: HSQC settings/ conditions for SMART NMR analysis

[Biswapriya Biswavas Misra]

Hello,

Thank you for the SMART NMR tool available to the metabolomics research community.

I have a few questions on executing HSQC experiments for SMART NMR analysis.

(1) Solvent used for data acquisition-any recommendation or predictions are agnostic to it - if not any preferred solvents for data acquisition?

(2) Hope that any 400 MHz NMR instrument can get the data?

(3) Instrument settings and data acquisition parameters- any recommended or suggested optimal settings for data acquisition as from the papers tracking back to NUSY, EXACT and ASAP NMR, there are  a lot of options to go with, but any standardized protocol would help proceed forward.

Thanks a lot,

Biswa

[beowu...@gmail.com]

Hi Biswa,

Thank you very much for trying out SMART.

(1) please use a solvent that can dilute your sample well. SMART can tolerate solvent differences.

(2) Yes, 400 MHz NMR should work.

(3) Yes, if you have Fast HSQC pulse sequence ready on your NMR machine, you can try them out. If not, you are always good to use conventional HSQC data for SMART. 

Best,

Chen

[Raphael Reher]

Hi Biswa,

thanks for your interest in SMART

additionally to Chen's replies:

- the great thing about NMR when compared to MS is that you really do not have to worry about instrument types, parameters etc. You should get the same results (or very similar results) for a compound with a 300MHz NMR as with a 1.2GHz NMR. The main difference is that for the same

data quality with your 300MHz the experiment might take 15 hours, while with the 1.2GHz device 3 minutes. The same applies to NUS and ASAP techniques --> it just reduces the experiment time

- thus, it really depends on what you are looking for (pure compound vs mixture, 0.5mg versus 10mg, time available on the instrument) to answer the question whether 400MHz without NUS and/or ASAP is sufficient to get good data

- in general SMART as of now works best for dereplication of purely isolated natural products

- for mixture mixture analysis it is biased towards higher molecular weight molecules

- we are currently working on SMART versions for primary metabolites only as well as methods for substructure analysis to tackle the task of mixture analysis more efficiently

Please feel free to reach out in case you have more questions.

Best,

Raphael

[Biswapriya Biswavas Misra]

Dear Raphael,

Thank you very much for the detailed response and leads!

Useful to evaluate our approach in this direction too.

Surely will follow up with you when I would have more data to back up the questions!: )

Best regards,

Biswa

Biswapriya B. Misra, PhD

Principal Scientist (Metabolomics)

Enveda Therapeutics Inc.

Assistant Professor (Adjunct)

Department of Internal Medicine

Wake Forest University School of Medicine

Cell: +91-8885559610

Profile: http://profiles.wakehealth.edu/display/Person/bmisra
Scholar: https://scholar.google.com/citations?user=s-OkiKkAAAAJ&hl=en 

Guest Editor: Analytical Science Advances,

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