iNMR news #84

[GB, author of iNMR]

At the beginning of the second half of the year, and the day after
releasing version 4.1.3, let's see what happened in June.

MORE CONTROL OVER THE FREQUENCY SCALE

As you remember, you can change the font of the frequency scale, but
not the density of the subdivisions (ticks). It's all automatic and
normally you don't care. When you examine a spectrum on the screen you
can read the frequency with other means. Before printing you can
perform "peak-picking" and write the frequency values directly on top
of each peak. When you create a small picture for an article, however,
there is little space for extra-elements and you rely exclusively on
the frequency scale. That's when you would like having more control.
Years of practice have shown that, if people complain, it is because
the scale doesn't contain enough ticks, never because they are too
much. After realizing this, the solution was simple. I have added a
kind of booster. Just press the key "s" (like "Scale") and the number
of ticks can increase up to 5 times. Press the same key again to
return to normality.

FROM THE STRUCTURE TO THE SPECTRUM IN FEW SIMPLE STEPS

You have many applications installed on your computer and you want
them to collaborate together. Other interesting applications are web-
based, but the principle is the same. The site nmrdb.org features a
nice service capable of predicting the H-1 chemical shifts and the Js
too:

http://www.nmrdb.org/predictor

It shows the results graphically and as a list of parameters (the
latter, in turn, comes in two formats: as a table and in journal-ready
format). iNMR is able to understand the two textual formats (the table
format is to be preferred, because it clearly states which nucleus is
couple with which).
In practice, you:
- copy the text;
- go to iNMR;
- press cmd-N.
No need to paste.

By combining nmrdb.org and iNMR you have two new resources:

1) You can define a spin system directly from the structure

2) You can compare with the same program an experimental spectrum and
the predicted counterpart.

But you also have a third resource, as a side effect:

3) You can recreate a spectrum starting from an article in PDF. Copy
the description of the H-1 NMR, go to iNMR and press cmd-N.

read more: http://www.inmr.net/articles/nmrdb.html

MORE POWERFUL SCRIPTING

Up to now, when you ran a script, you could apply it either to the
active document or to all the open documents. Now there is much more
flexibility:
- You can change this option in the middle of a script.
- You can target a single document that is not the active document.
The first practical application of these new functions is here:

http://www.inmr.net/library/Lua/SortObyShift.lua

In practice you can reorder your overlays, even hundreds of them, with
a script.
Not something of general interest, I admit!

MORE SYNCHRONIZATION

You can synchronize up to 16 windows (the old limit was 9). For
example, if you have repeated the same experiment 10 times and want to
compare the results, you start the synchronization. Now, if you zoom
into a peak in any of the windows, the same peak is shown in all the
other ones.

CONTEST

Eric Berquist studied iNMR, gave the answers to the quiz and won,
because no other participant was able to find all the correct answers.
Yesterday Eric received a free copy of iNMR. The contest continues,
with new questions. There will be a new winner every three months. You
can try again.
http://www.inmr.net/fall.html#QUIZ