I try to keep up with something that it seems to become a tradition and release another major upgrade just before summer holidays. The new NOMAD version 3.3.0 brings couple of major upgrades.
- Gateway for adding NMR data that have been acquired without IconNMR automated workflow
- Ability to open FIDs from datastore in NMRium
These two features are a big game changer for me. Firstly, the new gateway for manual data allows us to browse through NMR data on instrument, to upload selected datasets into datastore, to assign them to individual users and to add corresponding experimental time into accounting records. Although we acquire most of our data under automation, some experiments can't be automatised and need manual approach. That includes experiments that require variable temperature, reaction monitoring or just tweaking some parameters prior acquisition. These experiments are quite often interesting and required for publication. So far, there was no way to archived those in NOMAD datastore which I have supposed to be a big drawback. Version 3.3.0 solves this issue and for few weeks we have been already archiving absolutely all data acquired on our 6 instruments. This feature also allows to upload data, that have been acquired in past and that be worth to have archived for reference, teaching and so on.
NOMAD datastore archives both FIDs and spectra but NOMAD backend excludes FIDs from being open in NMRium to keep the view simple for ordinary users. Version 3.3.0 allows now to add selected FIDs in NMRium portfolio and thus unlocks full processing potential of NMRium and one can reprocess the spectra using different window function or zero filling if that's required.
Driving force for adding these two features was NMR course for PhD students that I teach every May. The course finishes with two hours workshop where I show chemistry students some NMR processing tricks that they might not be aware of and which they usually find very surprising. I would traditionally use wide spread NMR processing software with the red logo. I would also mention and show few things with the blue software as well. This year I challenge myself to carry the whole workshop using NMRium connected to NOMAD datastore where I would upload some of my teaching material using the new manual data gateway. This decision pushed me to implement two above mentioned features as soon as possible. Furthermore, I was also forced to have a deeper look on NMRium and its capabilities and I would recommend to anybody who runs NMR service for chemists to do the same. I find NMRium surprisingly capable. Moreover, it also offers very intuitive and uncluttered interface with some very nice innovative features. There is still couple of functionalities that is missing. However, majority things that you would want to do with NMR spectra as chemist can be done and the rest is likely coming since NMRium is still under active and vigorous development. To conclude, I successfully passed the challenge that I set up on myself and that makes me think that there is a chance that the orange will become the new red.