[Documentation] Document how users can go from raw HSQC spectra to the csv file

[RaphaelR87]

instructions_submitting_compounds_SMART_rr.docx

[RaphaelR87]

How to apply SMART 2.pptx

[RaphaelR87]

I'll record a video and also a text file how to process HSQC spectra to .csv files (from advantage is that most users who can record an nmr can also generate table required for the SMART analysis, because it is needed for publication)

[mwang87]

Whats the status of this documentation? Please write written documentation before any videos are made.

[RaphaelR87]

Welcome to SMART Documentation

SMART (Small Molecule Accurate Recognition Technology) is the next generation of NMR analysis.

SMART is a user-friendly, AI-based dereplication and analysis tool that uses 2D NMR data to rapidly associate newly isolated NPs with their known analogues. SMART has been designed to mimic the normal path of experiential learning in that additional 2D NMR spectral inputs can be used to enrich its database and improve its performance. In short, SMART aims to become an experienced associate to natural products researchers as well as other classes of organic chemists.

How to process a raw HSQC spectrum to a NMR table with MestreNova

1. Open your raw HSQC spectrum in MestreNova
   • Drag&Drop your HSQC file (for Bruker data you find your spectrum under: pdata/1/2rr)
   • Depending on purity and concentration of your sample and aquisition time your spectrum looks more or less clean and may need additional processing (see 2.)

2. For processing your HSQC spectrum click on 'Processing' tab
   • click on 'Auto Phase Correction' (optional: correct manually)
   • click on 'Auto Baseline Correction'
   • click on 'More Processing' --> click on 'Reduce t1 noise' You should see a clean spectrum now.

3. Annotate HSQC spectrum with chemical shifts (1H,13C)
   • click on 'Analysis' tab
   • reference your spectrum to residual solvent peaks or other reference points such as TMS signal (optional as SMART recognizes the relative position of all correlations)
   • click on Auto Peak Picking (Important: Check by manually adding missed peaks and removing duplicated, nonsense and solvent peak annotations). Now each peak should be annotated with two numbers separated by comma (1H, 13C chemical shifts)

4. Generate NMR table from annotated HSQC spectrum
   • click on 'Analysis' tab
   • click on 'NMR Peaks Table'
   • move the f2 column to the left of the f1 column
   • copy all (ctrl+A)
   • click on 'copy peaks' and choose 'copy table'

• open Excel or similar program and paste the table (ctrl+V)

• align table in such a way that all values of f2 dimension = 1H are in one column and all values of the f1 dimension = 13C are in another column next to it

• open a new excel document (ctrl+N)
• type in column A1: '1H' and in column B1: '13C'
• copy and paste the table so that all values with 1H data are in column A2-AX and all values with 13C data are in column B2-BXX

• mark your table + header (1H,13C) and save as comma-separated file (.csv).