Nuclear Magnetic Resonance (NMR) Service

Research | Technological Platforms

Nuclear Magnetic Resonance

The Nuclear Magnetic Resonance (NMR) Service is part of the scientific-technical services of The Institute for Advanced Chemistry of Catalonia (IQAC-CSIC) and is a research support service that manages the facilities, equipment, financial resources, and human resources necessary to obtain NMR spectra.

The equipment and services are accessible to researchers from IQAC, as well as from other CSIC institutes or external public centers and private companies. The NMR Service offers both scientific and technical advice on any topic or issue related to Solution Nuclear Magnetic Resonance Spectroscopy.

Currently, the NMR Service has two spectrometers and two staff members with specialized scientific-technical training in NMR. The NMR laboratory is located on the ground floor of the Pascual Vila building of the Research and Development Center (CID-CSIC).

Instrumentation

Bruker 400 MHz NMR Spectrometer

This instrument is used for routine acquisition of 1D and 2D homo- and heteronuclear NMR experiments

9.4 T Ascend superconducting magnet
Avance NEO console with two radiofrequency channels
broadband iProbe with Z-gradient unit that allows
19F/1H and 1H/19F heterocorrelations.
SampleXPress automatic sample changer (60)
temperature control unit via BCU-I
automatic tuning of nuclei with ATM
TopSpin 4.1 software

The purchase of this equipment has been co-financed by the Ministry of Science and Innovation through the 2018 infrastructure call (project EQC2018-004579-P) co-financed by the European Regional Development Fund (ERDF) through the Multi-Regional Operational Program of Spain (POPE) for the period 2014-2020.

Bruker 500 MHz NMR Spectrometer

This NMR spectrometer is the most suitable for the study and analysis of the most demanding samples in terms of sensitivity: metabonomics studies, biomolecules (proteins < 20 kDa, peptides and nucleic acids), studies for the analysis of receptor-ligand interaction, and routine 1H and 13C experiments for small molecules at low sample concentrations.

11.7 T Ascend superconducting magnet
TCI inverse detection cryoprobe with three radiofrequency channels 1H/13C/15N
SampleJet automatic sample changer. The SampleJet automatic sampler is a high-capacity, high-throughput robotic system with temperature control, with capacity for 5×96 samples in short tubes (4 inches) for NMR, and an outer ring of the turntable with capacity for 99 samples in tubes between 4 and 7 inches in length.
AVANCEIIIHD console with three radiofrequency channels with Z-gradient unit
temperature control unit via BCU-I
automatic tuning of nuclei with ATM
TopSpin 3.7 software

The purchase of this equipment has been co-financed by the Ministry of Economy and Competitiveness through the 2013 infrastructure call (project CSIC13-4E-2076) co-financed by the European Regional Development Fund (ERDF, EU) and the 2024 call EQC2024-008110-P MICIU/AEI /10.13039/501100011033 (ERDF, EU).

Services

Specific programs for NMR data assignment and analysis

The NMR Service uses a variety of software applications for data processing and report preparation: TOPSPIN, MestRENova, MSpin, CCPN, Bruker Amix/BBIOREFCODE, ChemOffice, …

Available Applications

The configuration of the two spectrometers (liquid probes) requires that samples be in solution.

Spectra of a wide variety of samples can be acquired, such as small organic molecules, polymers, inorganic metal complexes, organometallic compounds, peptides, proteins, nucleic acids, carbohydrates, mixtures, samples of environmental origin, etc.

Among the wide range of experiments that can be performed, we can highlight:

High-resolution 1D and 2D NMR experiments for the structural characterization of molecules of chemical origin.
- Acquisition of one-dimensional NMR spectra of 1H, 13C, 31P, 15N, 19F, 11B, or other nuclei.
- Two-dimensional homonuclear (COSY, NOESY, TOCSY, ROESY) and heteronuclear NMR spectra with direct detection (HETCOR, HOESY, J spectra) or inverse detection (HMQC, HSQC, HMBC).
- The most common techniques are included (selective excitation, decoupling, suppression of water/non-deuterated solvent resonances, etc.).
Other routine studies such as mixture/formulation analysis, determination of diffusion coefficients, and dynamic NMR.
Quantitative analysis to determine purity and composition, quality control and/or characterization of raw materials.
Structural characterization of macrobiomolecules and their interaction with small molecules
- Double/triple resonance experiments for the assignment of peptides/proteins (<20 kDa).
- Drug screening by NMR and Structure-Activity Relationship (SAR) studies.
Analysis of reaction kinetics and mechanisms by NMR.
Biological activity studies, such as enzymatic activity, in-cell NMR studies, analysis of cell and tissue extracts (metabonomics by NMR).

Services

Access

Users can access the service’s capabilities in self-service mode (internal users) or through experiments performed by Service staff (internal and external users).

For more information regarding the possibilities of the NMR technique and access modes, you can contact us by email servei.rmn@iqac.csic.es.

Research | Technological Platforms