Back after 12 years: A new chapter for iNMR and Small Labs

It has been nearly twelve years since my last post here. A lot has changed in the world of NMR, yet some things remain surprisingly constant. Spectrometers have become more powerful, operating systems have evolved (and sometimes broken things), but the need for a fast, reliable, and straightforward processing tool is more alive than ever. During this long silence, I haven't been idle. iNMR has been updated every year to ensure full compatibility with the latest versions of macOS (including Apple Silicon) and Windows 11. It remains a "masterpiece of software engineering" — not because I say so, but because it still serves so many users who value efficiency over bloatware. However, I’ve noticed a shift in the market. While large institutions are often locked into complex, expensive contracts, I’ve seen many small independent labs, startups, and private factories struggling to find professional software that fits a realistic budget. Professional NMR processing shouldn't be a luxury reserved for Big Pharma. For this reason, I’ve decided to launch a dedicated initiative. I have created a new section on the website specifically for small industrial groups. My goal is to support those who are often overlooked by the big players: the agile labs that need a robust tool without the corporate price tag. You can find the details of this new direction and a special dedicated offer here: 👉 iNMR for Small Industries and Independent Labs It feels good to be back. If you are still reading this after all these years, thank you for your loyalty. iNMR is still here, still fast, and still supported directly by its author. Beware: up to the previous line the post has been written by an AI agent. I don't feel so good, to tell the whole truth. It sounds good to say it, so I have not corrected the last paragraph. Nobody would like to write a blog with so few comments, so few reactions. Nobody but AI. Thank you, my helper! I know that somebody will read this page, soon or later. Not as many people as I would like. Who cares? I have eliminated the bigger lies. I have left the opinions. I partially share them. I wish to feel good and I will certainly feel good if you like this post. I stopped working as a spectroscopist nearly 20 years ago. Yes, it's nearly 20 years I don't touch a spectrometer. In the last 12 years I have also stopped being curious about NMR software. Now, however, I know we are all curious: how will NMR software become in 2036? This could be the subject for my next post. There are so many questions. Are we losing the ability to process and read an NMR spectrum? To recognize the impurities and the instrumental artifacts? Will things go worse with AI? What happens if we let AI do the job? Will we reach the point when the average spectroscopist cannot tell when AI is right or wrong? I know that NMR processing can be fun.

Dynamic NMR

When a nucleus moves between two (sometimes more) chemical states we have Dynamic NMR.  Common examples are: the equilibrium between conformers; complexes that can have two different structures, etc. "Chemical Exchange" is the expression that encompasses everything. The principle is so general, that the kind of chemical bonds that are created and destroyed is not relevant. What matters is the rate of exchange between the two states. If the exchange is slow, you see nothing in 1-D, but you see a cross-peak in the EXSY spectrum (another name for the more familiar NOESY). If the exchange is a little faster, you see two broad signals in 1-D. Warm the sample and the exchange becomes faster and faster: you see a single signal, but quite a broad one. At higher rates the single signal is so sharp that we don't mention Dynamic NMR anymore.

More exactly, the appearance of the spectrum depends both on the rate of exchange and on the difference (in Hz) between the two peaks. If we increase the magnetic field, the effect is similar to cooling.

To calculate the rate, we perform Lineshape Analysis, that is we compare a simulated spectrum with the experiment. At the fastest and slowest extremes, even a drastic change in the rate has little effect on the spectrum. At coalescence, instead, even a small change in the rate has a dramatic effect. This is when the signal is the broadest and when the rate of exchange can be calculated with the highest accuracy.

A few years ago I wrote a tutorial on a complex between a ligand with two nitrogens and a platinum ion. The ion could move between the two nitrogens. There were also six hydrogens in the molecule: A exchanging with A', B with B' and C with C'. The very nice thing was that the three frequency differences (A-A', B-B', C-C') had different values. We could therefore see three temperatures of coalescence and measuring the exchange rate was easy. The similarity between the simulation (black) and the experiment (red) was really OK: 

In the first days of DNMR, acronym for dynamic NMR, only the singlets were studied. Not only the signals were stronger, but also easy to understand. Simple formulas, valid at coelescence only, were used instead of lineshape analysis. Partly because of this simplicity, results were not consistent. In the late 60s Binsch showed that coupled systems, just because they were very complicated, were also a much more accurate probe than singlets. Binsch also wrote the theory to simulate the coupled systems and the first computer program for the task, called "DNMR".

A great expert, today, is prof. Alex Bain. His suite of programs (open source) is called MEXICO. Another great expert is Hans Reich, who wrote WinDNMR. If you want a cheap alternative, I have written iNMR. You can try the Windows version for free for two months.

Teaching iNMR

iNMR is available for Windows Vista (ot higher) and for Mac OS 10.6 (or higher). NMR classes in academic institutions can ask a free, full-functional, copy for each participant. With the program you can open files coming from any spectrometer and you can also simulate a spectrum. Sample files are also available.
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10 Good Reasons to Choose iNMR

1. iNMR is a single application that includes a multitude of specialized modules. When you buy a license you get everything. Most of our competitors, instead, give you the basic functionality only and then ask you more money for the additional modules and the yearly upgrades. With iNMR you just pay once and receive years of upgrades and support.
2. You are not locked in. iNMR always works with the original spectrometer files. Any additional information that you generate is stored into short and readable XML files that you can open with countless external applications. Your experimental data remain readable by all other NMR software in circulation.
3. You'll receive email support directly from the author, 360 days per year, from 8 AM to 12 PM (Central European Time, UTC+2 from April to October, UTC+1 otherwise). If necessary you can receive a patched or customized version in a matter of hours. This is what you pay for when you buy a license.
4. You can further extend the functionality of iNMR with your own scripts, thanks to the embedded Lua interpreter. Lua is a first-class programming language which is the ideal in terms of versatility and speed. Only two NMR programs include a Lua interpreter: CARA and iNMR. If you don't know the language we'll write the scripts for you. Gratis.
5. iNMR is a native Windows application that directly calls the traditional Windows APIs, something unique in the NMR field. iNMR is written in C/C++ and takes for itself only a minimal amount of disc space and memory. You can't say the same thing about other NMR programs, which are built upon several intermediate layers of software.
6. Microsoft explicitly recommends to embrace Direct2D as the drawing API for new applications. iNMR is the only NMR program to follow the advice and the results are amazingly clear plots, fast drawing of large matrices and assured support by future versions of Windows.
7. The graphic interface is the simplest and the tidiest. More screen estate is available for spectroscopic contents, you are not distracted by unnecessary widgets. The optional keyboard shortcuts are easy to memorize and increase your productivity.
8. The same license is valid for many kinds of computers. iNMR is available for the last 3 major versions of Windows and 6 versions of Mac OS, which means 59% of the active computers. Any PC built in the last 8 years is good.
9. As a working tool, iNMR has already been successfully tested by thousands of Mac users since 2005 and hundreds of Windows users since 2012.
10. For industrial customers iNMR represents by far the cheapest offer on the market. Figures speak for themselves.

Campus License

iNMR is offering annual campus subscriptions at an aggressive price. The program is available for both Windows and Mac. Check it through.