iNMR news #106

[GB, author of iNMR]

iNMR 7.1.6 is out for Mac and Windows. Here is what is new.

— PREDICTED SPECTRA —
The new View > Prediction command connects iNMR directly to nmrdb.org and displays the predicted spectrum for your molecule alongside the experimental one. iNMR sends the SMILES string stored in your .inmr file metadata; the prediction engine at nmrdb.org does the rest.
The SMILES string is normally generated automatically by Open Babel when you drag a chemical structure onto a spectrum. If you prefer to enter it manually, Edit > Metadata is the place to do it.
The prediction works for ¹H, ¹³C, and 2D spectra — whatever type you have open, nmrdb.org predicts the same type. Each predicted peak is labelled with its atom identity and chemical shift, which makes assignment work considerably faster.

— SHIFT COMPARISON —
View > Comparison takes the prediction one step further: it compares predicted chemical shifts against the observed ones from your actual spectrum.
For ¹³C (decoupled): run a peak-pick first. If you have not done one, iNMR runs it automatically before the comparison.
For ¹H: the data needs to be loaded into the J Manager. If you already use J Manager regularly, this takes a few seconds. If it is new to you, the manual covers it at:
https://www.inmr.net/Help3/task/jmanager.html
The Comparison command is documented separately for each nucleus:
• ¹³C — https://www.inmr.net/Help3/task/validate.html
• ¹H — https://www.inmr.net/Help3/task/comparison.html


— LITE MODE (MAC AND WINDOWS) —
This is the change with the broadest practical impact.
iNMR without a license now runs in Lite mode: sessions last up to one hour, and the only interruption is a single reminder at the end of the session — not one every 90 seconds as before. There is no registration, no expiry date, and no cost.
Lite mode replaces iNMR Reader, which required a separate purchase. It is a capable viewer and inspection tool — enough to open, zoom, measure, and examine any spectrum processed on a licensed copy.
The most useful scenarios for Lite mode are collected on a dedicated page:
https://www.inmr.net/Lite.html

The short version: one license in the group covers the processing workstation; every other computer in the department runs Lite for free.

— DIALOG CLEANUP (MAC) —
A smaller but welcome improvement for Mac users: many dialogs now close automatically when you close the document window they belong to. Previously you had to close each dialog manually before closing the document. The extra click is gone.

As always, the update is free for existing license holders. Download from:
https://www.inmr.net/downloads

Questions and feedback: in...@inmr.net

Giuseppe Balacco
nucleomatica