What is NMR spectroscopy?
Nuclear Magnetic Resonance (NMR) spectroscopy is an analytical technique used by chemists for quality control and research. It allows to determine the content and purity of a sample as well as molecular structures of unknown compounds. In another words, NMR can either be used to quantitatively analyse mixtures containing known compounds or identify entirely unknown compounds. Furthermore, NMR is utilised to study chemical and physical properties at the molecular level such as conformational exchange, reactivity, solubility and diffusion. In order to achieve that, hundreds of various NMR techniques were developed over the years. Due to high versatility, accuracy and reproducibility, NMR became absolutely essential analytical technique for modern chemistry research.
NMR spectrometers with very strong liquid helium-cooled superconducting magnets are relatively expensive and not easy to maintain. Therefore, they are usually placed in large central laboratories owned by universities or big private companies. However, the recent boom of less expensive bench-top instruments using permanent magnets and lower resolution resulted in expansion of NMR spectroscopy in some smaller and unusual niches.
NMR spectrum as a finger print
NMR spectrum can be seen as a finger print of the electronic structure of a molecule and its individual functional groups. Therefore, compounds can be identified by comparing their NMR spectra against spectral libraries of already known compounds. Unlike fingerprints, NMR spectra are highly predictable and molecular structure of unknown compound can be deduced entirely from NMR spectroscopy data. However, solving such NMR puzzle is not straightforward, multiple correlation NMR experiments are usually required and complexity increases dramatically with the size of the molecule.
NMR spectrum as a digital asset
A NMR spectrum in raw digital format can represent a substantial value. Firstly, recording NMR spectra requires significant amount of resources in form of expensive instruments and consumables (cryogens and deuterated solvents) and labour of highly trained employees who run the experiments and maintain the instruments. Furthermore, labour that goes into obtaining the actual substance by synthesis and/or purification can be also considerable. One can see the value from the other perspective as well. Having access to verified source of NMR spectra in raw format can enable faster and more confident identification of substances either in pure state or complex mixtures. That can bring inestimable cost savings for chemical and pharmaceutical industry and chemistry research in general.
What is the problem?
In last decade, amount of NMR data that large NMR facilities produce has dramatically increased due to high efficiency of fully automated instruments. However, this large quantity of data is not accordingly stored and shared despite of its considerable intrinsic value. NMR spectroscopy is lacking a global data depository that would be an equivalent of CCDC for X-ray crystallography data. The status quo has not been changing much despite of the open access data enforcement of research councils and initiatives like Go Fair and NMReDATA. We believe that the core of the issue is at the bottom of the pyramid. Data management in academic NMR laboratories is rather poor as the raw data are usually stored on a network drive without any metadata and search facilities. When the research is concluded, finding and uploading data into research data repository like Figshare or Zenodo becomes a troublesome commitment that researchers rather avoid at any cost. NMR laboratories in industry have usually better data management but the data remains in isolated silos even after confidential embargo is ceased as there is no platform where NMR data could be traded as a digital asset.
How do we aim to solve it?
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Version 2.4.1 brings some major updates for manual data input (Laimh). Additional metadata (solvent, pulse program, title) are stored in database when data sets are claimed. Users can also inspect spectra by build in viewer as they can do for spectra acquired under...
After long time when we were working hard on the project infrastructure we have finally released a new version – NOMAD 2.3.1. The biggest change is a module called “Laimh” that enables to automatically capture NMR data sets acquired on instruments working in manual mode.