Analytical Chemistry

1 of 30 © Boardworks Ltd 2009

Detecting elements and compounds
Mass spectrometry is a highly sensitive technique that can
be used to help identify compounds. Samples of only a few
milligrams are required.
Mass spectrometry is useful in the identification of unknown

materials, because the mass spectrum of an unknown
sample can be compared with a database of known spectra.
This makes it useful

in forensic science.
Spectra of samples
could be compared,
for example, to link a
suspect to a weapon
that has been fired.

Mass spectroscopy in space
Mass spectrometers have been included onboard several
space probes.
In 2005, the Huygens probe landed on the surface of

Titan, the largest moon of Saturn.
During the descent towards

the surface of Titan, the mass
spectrometer analyzed the
atmospheric composition at
various heights. It was found
that the atmosphere consists
mainly of nitrogen and
methane. The presence of
argon-40 was also detected.

Molecular ions
When a compound is analyzed in a mass spectrometer,
gaseous molecules are bombarded with high-speed
electrons from an electron gun.
These knock out an

electron from some of
the molecules, creating
molecular ions, which
travel to the detector
plates: M(g) + e-  M+(g) + 2e-
The peak with the highest mass-to-charge ratio (m/z) is

formed by the molecular ion, and the value of m/z is equal to
the relative molecular mass of the compound.

Molecular ions and peaks
The peak at the highest m/z on the mass spectrum is formed
by the heaviest ion that passes through the spectrometer.
Unless all molecules of the original substance break up, this
corresponds to the molecular ion of the sample substance.
100
molecular ion peak
mass spectrum
80
abundance (%)
of paracetamol
60
40
20
0 m/z
0 40 80 120 160
High resolution mass spectroscopy
High resolution mass spectrometry can determine the m/z
of a peak to several decimal places. This can distinguish
between compounds that have very similar relative
molecular masses (Mr) but different empirical formulae.
To integer values, hexane (C6H14) and pentanal (C5H10O)

both have a Mr of 86. However, using atomic masses to four
decimal places, the Mr of hexane is 86.1106, while the Mr of
pentanal is 86.0739.
With a high enough resolution, it is

therefore possible to distinguish
between hexane and pentanal,
which are both colourless liquids.

Determining molecular formulae

What is fragmentation?

Interpreting mass spectra

Mass spectroscopy

IR energy and molecular vibrations

IR energy and dipoles

The infrared spectrometer

Interpreting infrared spectra
An infrared spectrum is a plot of transmission of infrared
radiation against wavenumber (1 / wavelength). Any
wavelength that is absorbed by the sample will transmit less
than the others, forming a dip or ‘peak’ in the graph.
For instance, C–H 100
transmission (%)
bonds absorb
80
radiation at a
wavenumber of 60
2950 cm-1, which 40
produces a peak in
20
an infrared
spectrum as shown 0
on the right. 3000 2000 1000
wavenumber (cm-1)

IR radiation and greenhouse gases
Nitrogen and oxygen, the most abundant gases in the
atmosphere, do not absorb infrared energy. This is because
the vibrations caused would not change the dipole of the
molecules.
However, methane, water

and carbon dioxide do
absorb strongly in the
infrared region.
These gases absorb

infrared radiation in the
atmosphere, stopping it
escaping into space: they
are greenhouse gases.

Greenhouse gases

Using infrared spectroscopy
When breathalyzed by
police, motorists blow into a
handheld device, which
gives an indication of the
amount of alcohol in their
breath. However, the result
is not accurate enough to
be used as evidence.
At the police station, the motorist blows into a more

accurate breathalyzer, containing an IR spectrometer.
The breathalyzer calculates the percentage of alcohol in
the breath by looking at the size of the absorption due to
the C–H bond stretch in the alcohol.

Infrared spectroscopy: summary

Identifying C–H and C–C bonds
Most organic compounds contain C–H and C–C bonds.
These are therefore often visible in an infrared spectrum.
In the spectrum of an alkane, such as butane shown here,
there is a peak at 2950 cm-1 (due to C–H) and a peak below
1500 cm-1 (due to C–C).
The peak due to 100
transmission (%)
C–H is the 80
stronger of the C–C
60
two because
there are many 40 C–H
more C–H bonds 20
than C–C bonds
in the compound. 0
3000 2000 1000
wavenumber (cm-1)
Using the fingerprint region
The region below 1500 cm-1, usually called the fingerprint
region, has many peaks that are difficult to assign. The
pattern of these peaks is unique to a particular compound.
fingerprint region
A substance may
be identified by 100
transmission (%)
comparing the IR 80
spectrum to a
database of 60
reference spectra. 40
20
An exact match in
the fingerprint region 0
3000 2000 1000
identifies a compound.
wavenumber (cm-1)
Identifying chemical groups

Spotting characteristic bonds

Interpreting IR spectra

Glossary

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Multiple-choice quiz

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1 of 30 © Boardworks Ltd 2009

2 of 30 © Boardworks Ltd 2007

Mass spectrometry is useful in the identification of unknown

This makes it useful

3 of 30 © Boardworks Ltd 2009

In 2005, the Huygens probe landed on the surface of

During the descent towards

4 of 30 © Boardworks Ltd 2009

These knock out an

The peak with the highest mass-to-charge ratio (m/z) is

5 of 30 © Boardworks Ltd 2009

To integer values, hexane (C6H14) and pentanal (C5H10O)

With a high enough resolution, it is

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For instance, C–H 100

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However, methane, water

These gases absorb

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At the police station, the motorist blows into a more

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25 of 30 © Boardworks Ltd 2009

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