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The Basics of Interpreting a Proton (1H)

NMR Spectrum

December 2, 2021
by Sanji Bhal, Director, Marketing & Communications, ACD/Labs
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1H NMR is the go-to technique to help identify or confirm the structure of organic
from ACD/Labs
compounds or those that contain protons. A solution-state proton spectrum is
relatively fast to acquire, compared with other nuclei, and a lot of information about
the structure of a compound can be deduced from it. Email *

With centuries of combined experience in NMR data interpretation, we thought

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we’d share the basics to help those just starting out with analyzing solution-phase
1H NMR spectra.

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What does peak splitting in a proton NMR spectrum tell

you?
In NMR this is called multiplicity and it provides information about the number of
proton neighbors for a particular proton atom or group of atoms (neighboring
typically refers to atoms within 3 bonds). The resonance signal or peak is split by
the interaction of its magnetic field with that of neighboring non-equivalent
hydrogens.

Each proton resonance (or peak) is split into N+1 where N is the number of non-
equivalent neighboring protons that the atom couples to. If there are no
neighboring hydrogen atoms, the resonance will be a single peak (singlet, s).

A peak that is split to any degree is called a multiplet and these are some
examples:

If there is one neighboring hydrogen atom, the resonance is split into two peaks
of equal size (doublet, d)

Two neighboring hydrogen atoms will split the resonance into three peaks with
the ratio 1:2:1 (triplet, t)

The splitting for a hydrogen atom with two non-equivalent neighboring

hydrogen atoms will be two doublets of equal size (double doublet, dd)

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hydrogen atoms, the peaks can become distorted as their chemical shifts get
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closer together. The parts of the peak closest to each other become larger while
the outer parts become smaller. The signals appear to lean towards each other, and
this is known as ‘roofing’. This effect can be helpful in data interpretation to help
identify neighboring proton peaks in a spectrum.

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Why are there unassigned peaks in my NMR spectrum?

There are two reasons why you may have unassigned peaks in an NMR spectrum:

1. Another material or impurity is present in your sample; giving rise to additional peaks.
Further indication of this is that the integrals of some peaks don’t fit with the integral
values of the majority of peaks
2. The sample is not the chemical structure you expected.
It can be challenging to interpret a spectrum that doesn’t fit the expected
chemical structure and our own bias in this regard can be a hindrance.

If your sample was the result of a reaction, once you confirm that it contains
only one compound it can be beneficial to go back to your chemistry and see
what unexpected transformation, reaction, or rearrangement might have
occurred.

Spectral prediction software can also be helpful in investigating the fit of a

structure to a spectrum. Software that will provide recommendations on the
structures that best fit the spectrum will eliminate your bias entirely.

There may be artifacts or errors in your spectrum due to sample problems (low
concentration, undissolved particulates, etc.), inappropriately set instrument
parameters, and/or inadequate processing. These are not covered in this post.

Why are there broad peaks in my NMR spectrum?

A molecule with exchangeable protons or those that form hydrogen bonds (such as
-OH and -NH) will often appear as broad peaks in a proton spectrum. Not only will
these peaks appear at different chemical shifts depending on the solvent you use,
but they can also obscure peaks from your sample. A drop of D 2 O will remove
these signals and allow you to interpret a spectrum more easily.

For a 1 H-NMR spectrum to be consistent with a chemical structure, the following

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All chemical shifts are in the appropriate range for the assigned protons’ local
magnetic environment
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All peaks exhibit the appropriate multiplicity
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on-nmr-spectrum/)
All peaks exhibit an appropriate integral value

There are no unassigned peaks (excluding water, solvent, or chemical shift

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About the Author

Sanji Bhal
Director, Marketing & Communications,
ACD/Labs

Sanji Bhal is the Director of Marketing & Communications at ACD/Labs. Prior to

joining ACD/Labs she was a medicinal chemist at Signalgene Inc., where she
pursued her ongoing interest in cancer research, followed by a stint with the CRO
NAEJA Pharmaceuticals. Sanji began her career in the U.K., completing her Ph.D. in
synthetic organic chemistry at the University of Reading, and a post-doctoral
fellowship at Cancer Research UK.

More Posts From Sanji

One Reply to “The Basics of Interpreting a Proton (1H)

NMR Spectrum”

AMANSISA GAROMA
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