# NMR spectroscopy: how it works, how to read a spectrum and what it tells you about materials

> NMR spectroscopy explained: nuclear spins in a magnetic field, chemical shift in ppm, ¹H and ¹³C, coupling, integration, solid-state MAS and MOF digestion…

URL: https://www.labcanvas.com/techniques/nmr

Nuclear magnetic resonance (NMR) spectroscopy measures the radio-frequency response of atomic nuclei with spin, such as ¹H and ¹³C, held in a strong magnetic field. The electrons around each nucleus shield it from the field, so chemically different atoms resonate at slightly different positions, the chemical shift, quoted in ppm (Armitage et al. 2013). A spectrum identifies which atoms are present and how they are bonded, peak areas count them quantitatively (Pauli et al. 2014), and solid-state magic-angle-spinning NMR gives the local structure of solids such as MOFs and zeolites that diffraction cannot see (Brunner & Rauche 2020).

Characterisation techniques Published 27 October 2026 Last updated 27 October 2026 11 references

![NMR: Atomic-level structure from nuclear spins (Chemical shift δ (ppm))](https://www.labcanvas.com/materials/nmr/nmr-cover.webp)

**Contents**

**Contents**

- Nuclear magnetic resonance (NMR) spectroscopy at a glance
- Nuclear magnetic resonance (NMR) spectroscopy instrument drawing (high-resolution SVG)
- Nuclear magnetic resonance (NMR) spectroscopy data: an example plot to edit
- How NMR works
- What the data looks like and how to read it
- Sample preparation
- What NMR tells you about materials
- Common mistakes and limits
- How to draw the NMR setup and data in LabCanvas
- NMR compared with FTIR, Raman and XRD
- Related techniques
- More on LabCanvas
- Frequently asked questions
- References

## Nuclear magnetic resonance (NMR) spectroscopy at a glance

| Probe | Radio-frequency pulses on nuclear spins in a strong magnetic field; the raw signal is a free induction decay (FID) that is processed into a spectrum (Pauli et al. 2014) |
| --- | --- |
| Signal measured | Resonance frequency of each nucleus, shifted by the shielding of its surrounding electrons: the chemical shift (Armitage et al. 2013) |
| Main information | Which atoms are present and their bonding (chemical shift), through-bond neighbours (J-coupling), and how many of each (integrals) (Emwas et al. 2019; Pauli et al. 2014) |
| ¹H NMR | ~99% natural abundance, line widths often below 1 Hz, chemical shift range about 10 ppm (Emwas et al. 2019) |
| ¹³C NMR | 1.1% natural abundance and lower sensitivity, but a chemical shift range of about 200 ppm (Emwas et al. 2019) |
| Quantitation | Integrals are linearly proportional to concentration and reflect the number of nuclei behind each signal (Pauli et al. 2014) |
| Detection limit | About 10–100 times less sensitive than LC-MS or GC-MS; metabolomics studies typically see compounds above ~1 μM (Emwas et al. 2019) |
| Resolution vs field | In 1D NMR, resolution scales linearly with magnetic field strength (Emwas et al. 2019) |
| Typical sample | A solution in a deuterated solvent (e.g. DMSO-d₆, D₂O), or a powder packed in a MAS rotor for solids (Pauli et al. 2014; Emwas et al. 2019; Brunner & Rauche 2020) |
| Solid-state NMR | Magic-angle spinning at 54.74° to the field averages anisotropic line broadening; spinning rates now exceed 120 kHz (Brunner & Rauche 2020) |
| Destructive? | No: the same sample can be measured again and stored (Emwas et al. 2019) |
| First reports | NMR in condensed matter was first reported in 1946 by the groups of Purcell and Bloch (Brunner & Rauche 2020; Pauli et al. 2014) |

## Nuclear magnetic resonance (NMR) spectroscopy instrument drawing (high-resolution SVG)

![Nuclear magnetic resonance (NMR) spectroscopy instrument drawn as a LabCanvas Library object](https://www.labcanvas.com/materials/nmr/nmr-drawing.webp)

An NMR spectrometer magnet as a LabCanvas Library instrument: the superconducting coil in its cryostat with the probe and sample tube. Change colours, labels and view in the figure editor.

[Edit the drawing in LabCanvas](https://www.labcanvas.com/editor.html?add=ch-nmr-magnet)[Download SVG](https://www.labcanvas.com/materials/nmr/nmr-drawing.svg)[Download PNG (3000 px)](https://www.labcanvas.com/materials/nmr/nmr-drawing.png)

## Nuclear magnetic resonance (NMR) spectroscopy data: an example plot to edit

![Nuclear magnetic resonance (NMR) spectroscopy data plot drawn as a LabCanvas Library object](https://www.labcanvas.com/materials/nmr/nmr-plot.webp)

A solid-state NMR spectrum as an editable LabCanvas plot: intensity against chemical shift in ppm. Edit the data, labels and colours in the figure editor.

[Edit the plot in LabCanvas](https://www.labcanvas.com/editor.html?add=gr-nmr)[Download SVG](https://www.labcanvas.com/materials/nmr/nmr-plot.svg)[Download PNG (3000 px)](https://www.labcanvas.com/materials/nmr/nmr-plot.png)

## How NMR works

Nuclei such as ¹H, ¹³C, ¹⁵N, ²⁷Al and ¹²⁹Xe have a nuclear spin. Placed in a strong magnetic field and excited by a radio-frequency pulse, they give a signal (the free induction decay, FID) that is Fourier-transformed into a spectrum (Pauli et al. 2014; Emwas et al. 2019). The **electrons around each nucleus shield it from the applied field**, so the same isotope resonates at slightly different frequencies in different chemical environments. That difference is the **chemical shift**, quoted in ppm relative to a reference compound set to 0 ppm (Armitage et al. 2013).

Three more effects make a spectrum informative. **Scalar (J) coupling** acts through chemical bonds and splits a signal according to its spin-active neighbours; the three-bond H–H coupling depends on the dihedral angle, which is why it is used as a structural constraint (Armitage et al. 2013). **Integrals** (peak areas) are linearly proportional to concentration and to the number of nuclei giving each signal (Pauli et al. 2014). **Relaxation** times (T₁, T₂) report on motion, and they set how long you must wait between scans (Pauli et al. 2014; Armitage et al. 2013).

Not all nuclei are equally easy. ¹H is about 99% abundant and gives the strongest signal of the common nuclei; ¹³C is only 1.1% abundant and less sensitive, but spreads its peaks over about 200 ppm instead of about 10 ppm, which gives it far better resolution (Emwas et al. 2019). ¹⁷O is only 0.05% abundant and usually needs isotope enrichment (Brunner & Rauche 2020). Higher fields help: in 1D NMR the resolution scales linearly with field strength (Emwas et al. 2019), and spectrometers at 1 GHz and above give gains in both sensitivity and resolution for nuclei that are otherwise unreceptive (Zhang et al. 2026).

See the [characterisation techniques](https://www.labcanvas.com/techniques) hub for how NMR fits alongside diffraction, microscopy and vibrational spectroscopy.

## What the data looks like and how to read it

An NMR spectrum plots intensity against chemical shift in ppm. Read it in four passes:

- **Position (chemical shift).** Each chemically distinct environment gives its own signal. In ¹H NMR all signals fall within about 10 ppm, so overlap is common; in ¹³C NMR they spread over about 200 ppm (Emwas et al. 2019). Compare positions with reference spectra or databases of known compounds (Emwas et al. 2019).
- **Splitting (multiplicity).** Splitting comes from through-bond scalar coupling to neighbouring spins (Armitage et al. 2013). Two-dimensional experiments make the connections explicit: in a COSY spectrum, cross peaks mark pairs of nuclei connected by three-bond ³J(H,H) couplings (Emwas et al. 2019).
- **Area (integral).** Integrals reflect molarity. Normalise one integral to one proton and the others give relative numbers of protons, or mole fractions of components in a mixture (Pauli et al. 2014).
- **Extra peaks.** Residual solvent signals and their ¹³C satellites, a pair of small peaks split by the one-bond ¹J(C,H) coupling around each strong ¹H signal, are not impurities. Because ¹³C abundance is fixed, the satellites even act as a built-in gauge for impurities near the 1% level (Pauli et al. 2014).

**Solid-state spectra look different.** In a static solid, several anisotropic interactions broaden lines into featureless humps; spinning the rotor at the magic angle averages them and resolves separate chemical shifts (Brunner & Rauche 2020). Line shapes then carry information of their own: CO₂ gas between MOF crystallites gives a narrow line at about 126 ppm, while CO₂ adsorbed in the framework gives a broad pattern about 30 ppm wide (Brunner & Rauche 2020).

## Sample preparation

- **Solution NMR.** Dissolve the sample in a deuterated solvent; using >99.9% deuterated solvents such as D₂O avoids having to suppress a huge water signal (Emwas et al. 2019). Quantitative ¹H work in the qNMR literature uses solvents such as DMSO-d₆ at 600 MHz (Pauli et al. 2014).
- **Quantitative (qNMR) conditions.** Set the delay between scans to 5–7 × the longest T₁; 5 × T₁ recovers 99.3% of the signal. Phase manually, flatten the baseline, and integrate over at least 5 × the line width (Pauli et al. 2014). For absolute purity, add a weighed internal calibrant such as dimethyl sulfone (Pauli et al. 2014).
- **Digestion NMR of MOFs.** A metal–organic framework is dissolved (digested) and the solution measured by liquid-state NMR. The signals of the dissolved linker and other ligands report the framework’s composition: ¹H and ¹⁹F NMR of digested Ce-UiO-66 samples, with thermogravimetry, showed that fluorinated frameworks were defect-free while the non-fluorinated one had some missing-linker defects (Nerli et al. 2025); ¹H NMR of digested Hf-UiO-66 counted the formate ligands on its nodes (Xiao et al. 2024).
- **Solid-state (MAS) NMR.** Pack the powder into a MAS rotor. Samples loaded with gases must be sealed, for example in glass ampoules that fit inside the rotor, because ordinary rotor caps are not pressure-tight (Brunner & Rauche 2020).

## What NMR tells you about materials

**Metal–organic frameworks.** Diffraction gives the average crystal structure, but it is often blind to subtle local changes, ordering and motion; solid-state NMR is sensitive to exactly these short-range effects (Brunner & Rauche 2020). It has resolved hydrated and dehydrated Al sites in MIL-96(Al) that X-ray diffraction did not separate, shown random Al/Fe distribution in mixed-metal MIL-100, measured phenyl-ring flips in linkers from NMR line shapes, and followed CO₂ hopping between open metal sites in Mg-MOF-74 (Brunner & Rauche 2020). In [UiO-66](https://www.labcanvas.com/mof/uio-66), solid-state NMR with vibrational spectroscopy showed CO₂ is both physisorbed near the linkers and chemisorbed as bicarbonate on the Zr-cluster hydroxyls (Nadol et al. 2026), and digestion NMR counts defects and node ligands (Nerli et al. 2025; Xiao et al. 2024). Hyperpolarised ¹²⁹Xe NMR probes pore space directly: its chemical shift tracks small changes in accessible pore volume (Brunner & Rauche 2020).

**Zeolites and other porous solids.** Solid-state NMR gives atomic-level information on structure and dynamics in [zeolites](https://www.labcanvas.com/zeolites), MOFs and covalent organic frameworks such as [COF-5](https://www.labcanvas.com/cof/cof-5) (Li et al. 2020). Many key nuclei in these materials have low gyromagnetic ratios, low abundance or large quadrupolar interactions, which is why ultra-high fields of 1 GHz and beyond have opened them up (Zhang et al. 2026).

**Molecules and purity.** For the organic linkers, ligands and molecules that go into materials, ¹H qNMR gives structure and purity from the same spectrum, including impurities that chromatography misses (Pauli et al. 2014).

For bonding and functional groups, pair NMR with [FTIR](https://www.labcanvas.com/techniques/ftir) and [Raman](https://www.labcanvas.com/techniques/raman); for long-range order, with [XRD](https://www.labcanvas.com/techniques/xrd); and for solvent and linker loss on heating, with [TGA](https://www.labcanvas.com/techniques/tga-dsc).

## Common mistakes and limits

- **Low sensitivity.** NMR is typically 10–100 times less sensitive than mass spectrometry (Emwas et al. 2019); trace components may not show up at all.
- **Too short a relaxation delay.** Integrals are only quantitative when the delay is long enough (5–7 × T₁) for every signal to recover (Pauli et al. 2014).
- **Invisible components.** Relative (“100%”) qNMR ignores water, inorganic salts and sorbents such as silica gel, so it can overestimate purity; use an internal calibrant for absolute values (Pauli et al. 2014).
- **Peak overlap in ¹H.** With only ~10 ppm of range, signals overlap; higher fields or 2D experiments spread them out (Emwas et al. 2019).
- **Solids without MAS.** Static solids give broad, featureless lines; magic-angle spinning is needed for resolution (Brunner & Rauche 2020).
- **Paramagnetic metals.** Direct detection of nuclei in paramagnetic ions such as Cu, Co, Ni or Fe is often difficult or impossible; nearby ¹³C or ¹⁷O can act as reporters instead (Brunner & Rauche 2020).
- **Quadrupolar and dilute nuclei.** Quadrupolar nuclei often give very broad lines, and dilute nuclei such as ¹⁷O need isotope enrichment (Brunner & Rauche 2020).

## How to draw the NMR setup and data in LabCanvas

The LabCanvas figure editor Library has the NMR spectrometer as an editable object, including a cutaway of the magnet and probe with the sample tube or MAS rotor, and an editable data plot for the spectrum. Draw the magnet, label the field direction and the 54.74° spinning axis for a MAS figure, then add a spectrum plot with a ppm axis that runs from high to low. Label each peak with its assignment, integral or multiplicity, and export the result as a high-resolution image for a methods figure or graphical abstract.

## NMR compared with FTIR, Raman and XRD

| Technique | What it measures | Typical sample | Information scale |
| --- | --- | --- | --- |
| NMR | Nuclear spin resonances: chemical shift, coupling, integrals (Armitage et al. 2013; Pauli et al. 2014) | Solution in deuterated solvent, or powder under MAS | Local, atom by atom; short-range order and dynamics (Brunner & Rauche 2020) |
| FTIR | Absorption by vibrations that change the dipole moment (Baker et al. 2014) | Films, sections and liquids; ATR needs contact with the crystal (Baker et al. 2014) | Functional groups; ATR probes ~1–2 μm deep (Baker et al. 2014) |
| Raman | Inelastic scattering of laser light by vibrations (Jones et al. 2019) | Solids and liquids, including water-rich samples (Jones et al. 2019) | Functional groups and lattice modes; diffraction-limited spot (Jones et al. 2019) |
| XRD | Diffraction from the crystal lattice | Crystalline solids | Average long-range crystal structure; often insensitive to subtle local changes (Brunner & Rauche 2020) |

## Related techniques

[![FTIR: Functional groups from infrared absorption (A = log₁₀(I₀/I))](https://www.labcanvas.com/materials/ftir/ftir-cover.webp) Technique A = log₁₀(I₀/I) Fourier-transform infrared (FTIR) spectroscopy FTIR spectroscopy explained: infrared absorption by bond vibrations, the interferometer and Fourier transform, wavenumber regions, ATR and reading bands.](https://www.labcanvas.com/techniques/ftir)

[![Raman: Vibrations from inelastically scattered laser light (Raman shift Δν̃ = ν̃₀ − ν̃ₛ (cm⁻¹))](https://www.labcanvas.com/materials/raman/raman-cover.webp) Technique Raman shift Δν̃ = ν̃₀ − ν̃ₛ (cm⁻¹) Raman spectroscopy Raman spectroscopy explained: inelastic laser scattering, Raman shift, Stokes lines, IR complementarity, graphene D, G and 2D bands, lasers, fluorescence.](https://www.labcanvas.com/techniques/raman)

[![XRD: Crystal structure, phase and crystallite size (nλ = 2d sin θ)](https://www.labcanvas.com/materials/xrd/xrd-cover.webp) Technique nλ = 2d sin θ X-ray diffraction (XRD) X-ray diffraction explained: Bragg’s law, how to read an XRD pattern, phase identification, Scherrer crystallite size, Rietveld refinement and common mistakes.](https://www.labcanvas.com/techniques/xrd)

[![TGA / DSC: Thermal stability, composition and phase transitions (Mass and heat flow vs temperature)](https://www.labcanvas.com/materials/tga-dsc/tga-dsc-cover.webp) Technique Mass and heat flow vs temperature TGA and DSC (thermal analysis) TGA and DSC explained: mass loss and DTG vs temperature, atmosphere, MOF thermal stability, and glass transition, melting and crystallisation in DSC.](https://www.labcanvas.com/techniques/tga-dsc)

[![BET: Surface area, pore size and pore volume (N₂ isotherm at 77 K)](https://www.labcanvas.com/materials/bet/bet-cover.webp) Technique N₂ isotherm at 77 K Gas sorption and BET surface area BET surface area explained: N₂ sorption at 77 K, IUPAC isotherm types, the BET range and Rouquerol criteria, pore size, degassing and limits for MOFs.](https://www.labcanvas.com/techniques/bet)

## More on LabCanvas

- [All characterisation techniques](https://www.labcanvas.com/techniques): XRD, XPS, BET, SEM, TEM, NMR, FTIR, Raman and more, explained with cited sources
- [Graphical abstract sizes and templates](https://www.labcanvas.com/graphical-abstracts): ACS, Wiley, Angewandte, RSC, Elsevier and Cell Press, with templates at the right size
- [Materials explained](https://www.labcanvas.com/blog/materials): MOFs, COFs, 2D materials, perovskites, batteries and zeolites, with cited facts
- [Journal figure size guide](https://www.labcanvas.com/blog/journal-figure-size-guide): Column widths and resolutions for 38 journals

## Frequently asked questions

### What is NMR spectroscopy used for?

NMR identifies which atoms are in a molecule or material and how they are bonded, measures how much of each component is present, and, in the solid state, probes local structure and motion in materials such as MOFs and zeolites (Pauli et al. 2014; Brunner & Rauche 2020).

### How does NMR work?

Nuclei with spin, such as ¹H and ¹³C, are placed in a strong magnetic field and excited with radio-frequency pulses. Electrons shield each nucleus slightly differently, so each chemical environment resonates at its own chemical shift (Armitage et al. 2013).

### What is chemical shift in NMR?

The chemical shift is the position of a signal, in ppm relative to a reference set to 0 ppm, caused by the shielding of the nucleus by its surrounding electrons. ¹H shifts span about 10 ppm and ¹³C shifts about 200 ppm (Armitage et al. 2013; Emwas et al. 2019).

### What causes splitting in an NMR spectrum?

Splitting comes from scalar (J) coupling, which acts through chemical bonds between neighbouring spin-active nuclei. The three-bond H–H coupling depends on the dihedral angle between the bonds (Armitage et al. 2013).

### What does integration tell you in ¹H NMR?

The area under each signal is proportional to the number of protons giving it and to the concentration of the compound, so integrals give proton ratios and mole fractions of mixtures (Pauli et al. 2014).

### ¹H NMR vs ¹³C NMR: what is the difference?

¹H is about 99% abundant and very sensitive but spreads its signals over only about 10 ppm, so peaks overlap; ¹³C is only 1.1% abundant and less sensitive but spans about 200 ppm, giving much better resolution (Emwas et al. 2019).

### What is magic-angle spinning (MAS) NMR?

MAS spins a solid sample about an axis tilted 54.74° from the magnetic field. This averages the anisotropic interactions that broaden lines in solids, so separate chemical shifts can be resolved; modern probes spin faster than 120 kHz (Brunner & Rauche 2020).

### How is NMR used to measure defects in MOFs like UiO-66?

The MOF is digested (dissolved) and measured by liquid-state ¹H NMR, where the signals of the dissolved linker and other ligands report its composition. Digestion NMR has shown missing-linker defects in Ce-UiO-66 and counted formate ligands on Hf-UiO-66 nodes (Nerli et al. 2025; Xiao et al. 2024).

## References

- A.-H. Emwas et al.. NMR spectroscopy for metabolomics research. *Metabolites* 2019, 9, 123. [doi:10.3390/metabo9070123](https://doi.org/10.3390/metabo9070123)
- G. F. Pauli et al.. Importance of purity evaluation and the potential of quantitative ¹H NMR as a purity assay. *J. Med. Chem.* 2014, 57, 9220–9231. [doi:10.1021/jm500734a](https://doi.org/10.1021/jm500734a)
- I. M. Armitage, T. Drakenberg, B. Reilly. Use of ¹¹³Cd NMR to probe the native metal binding sites in metalloproteins: an overview. *Met. Ions Life Sci.* 2013, 11, 117–144. [doi:10.1007/978-94-007-5179-8_6](https://doi.org/10.1007/978-94-007-5179-8_6)
- E. Brunner, M. Rauche. Solid-state NMR spectroscopy: an advancing tool to analyse the structure and properties of metal–organic frameworks. *Chem. Sci.* 2020, 11, 4297–4304. [doi:10.1039/d0sc00735h](https://doi.org/10.1039/d0sc00735h)
- F. Nerli, V. Guiotto, V. Crocellà, M. Lessi, M. Taddei. Systematic assessment of the structural impact of linker fluorination in Ce-based UiO-66. *Inorg. Chem.* 2025, 64, 19688–19696. [doi:10.1021/acs.inorgchem.5c03047](https://doi.org/10.1021/acs.inorgchem.5c03047)
- Y. Xiao, B. C. Gates, D. Yang. Chemistry of formate and water ligands on metal oxide cluster nodes of metal–organic framework hcp Hf-UiO-66: keys to understanding reactivity of paired μ-OH and defect sites. *ACS Appl. Mater. Interfaces* 2024, 16, 52445–52454. [doi:10.1021/acsami.4c11541](https://doi.org/10.1021/acsami.4c11541)
- A. Nadol et al.. Insights into the local adsorption of CO₂ in UiO-66. *Solid State Nucl. Magn. Reson.* 2026, 144, 102095. [doi:10.1016/j.ssnmr.2026.102095](https://doi.org/10.1016/j.ssnmr.2026.102095)
- S. Li et al.. Recent advances of solid-state NMR spectroscopy for microporous materials. *Adv. Mater.* 2020, 32, e2002879. [doi:10.1002/adma.202002879](https://doi.org/10.1002/adma.202002879)
- W. Zhang, Z. Gan, Y. Huang. Ultra-high field solid-state NMR of microporous materials at 1 GHz and beyond: a mini review. *Solid State Nucl. Magn. Reson.* 2026, 143, 102080. [doi:10.1016/j.ssnmr.2026.102080](https://doi.org/10.1016/j.ssnmr.2026.102080)
- M. J. Baker et al.. Using Fourier transform IR spectroscopy to analyze biological materials. *Nat. Protoc.* 2014, 9, 1771–1791. [doi:10.1038/nprot.2014.110](https://doi.org/10.1038/nprot.2014.110)
- R. R. Jones, D. C. Hooper, L. Zhang, D. Wolverson, V. K. Valev. Raman techniques: fundamentals and frontiers. *Nanoscale Res. Lett.* 2019, 14, 231. [doi:10.1186/s11671-019-3039-2](https://doi.org/10.1186/s11671-019-3039-2)

## Draw Nuclear magnetic resonance (NMR) spectroscopy figures for your paper

LabCanvas is a browser workspace for scientific figures: instruments with their beam and light paths, editable data plots, crystal structures, graphs and graphical abstracts at journal sizes.

[Draw Nuclear magnetic resonance (NMR) spectroscopy in LabCanvas](https://www.labcanvas.com/editor.html?add=ch-nmr-magnet)

**Contents**

- Nuclear magnetic resonance (NMR) spectroscopy at a glance
- Nuclear magnetic resonance (NMR) spectroscopy instrument drawing (high-resolution SVG)
- Nuclear magnetic resonance (NMR) spectroscopy data: an example plot to edit
- How NMR works
- What the data looks like and how to read it
- Sample preparation
- What NMR tells you about materials
- Common mistakes and limits
- How to draw the NMR setup and data in LabCanvas
- NMR compared with FTIR, Raman and XRD
- Related techniques
- More on LabCanvas
- Frequently asked questions
- References