Measurement and

data processing SL
(answers)
IB CHEMISTRY SL
11.1 Uncertainties and errors in measurement and results
Understandings:
• Qualitative data includes all non-numerical information obtained from
observations not from measurement.
• Quantitative data are obtained from measurements, and are always associated
with random errors/uncertainties, determined by the apparatus, and by human
limitations such as reaction times.
• Propagation of random errors in data processing shows the impact of the
uncertainties on the final result.
• Experimental design and procedure usually lead to systematic errors in
measurement, which cause a deviation in a particular direction.
• Repeat trials and measurements will reduce random errors but not systematic
errors.

Applications and skills:

• Distinction between random errors and systematic errors.
• Record uncertainties in all measurements as a range (+) to an appropriate
precision.
• Discussion of ways to reduce uncertainties in an experiment.
• Propagation of uncertainties in processed data, including the use of percentage
uncertainties.
• Discussion of systematic errors in all experimental work, their impact on the
results and how they can be reduced.
• Estimation of whether a particular source of error is likely to have a major or
minor effect on the final result.
• Calculation of percentage error when the experimental result can be compared
with a theoretical or accepted result.
• Distinction between accuracy and precision in evaluating results.
Guidance:
• The number of significant figures in a result is based on the figures given in the
data. When adding or subtracting, the final answer should be given to the least
number of decimal places. When multiplying or dividing the final answer is given
to the least number of significant figures.
• Note that the data value must be recorded to the same precision as the random
error.
• SI units should be used throughout the programme.

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Quantitative and qualitative data
• Quantitative data is data taken from measurements made in the laboratory and
is associated with random errors.
• Examples include mass and volume.

• Qualitative data includes non-numerical data obtained from observations, not

from measurements.
• Examples include colour changes or the production of a gas.

Absolute and percentage uncertainty

• The absolute uncertainty of digital apparatus is ± the smallest scale division.

Absolute uncertainty of mass balance is ± 0.01 g

Mass of CaCO3 = 16.43 ± 0.01 g

Percentage uncertainty:
0.01
16.43
× 100 = 0.06 %

• The absolute uncertainty of analog apparatus is ± half the smallest scale

division.

Absolute uncertainty of measuring cylinder is ± 0.5 cm3

Volume of H2O = 43.0 ± 0.5 cm3

Percentage uncertainty:
0.5
× 100 = 1%
43.0

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Recording data
• A results table should include quantitative data with units and uncertainties.
• Quantitative data should be recorded to the appropriate precision.
• Qualitative data should also be recorded.

Example data table for a titration

Random errors
• Random errors are caused by unpredictable changes in the experiment (in the
conditions or apparatus).
• With random errors, there is an equal probability of the measured value being
too high or too low.

Examples of random errors:

• Changes in the environment during the experiment (such as a change in the
room temperature).
• Observer misinterpreting the reading.
• Insufficient data (not conducting repeat trials).
• Random errors cannot be eliminated but can be reduced by conducting repeat
trials.
• They can also be reduced by using precise apparatus (such as using a
volumetric pipette rather than a beaker to measure volume).

Systematic errors
• Systematic errors occur as a result of a flaw in the experimental design or
apparatus.
• Systematic errors cause the measured values to be consistently higher or
lower than the actual value.
• They cannot be reduced by conducting repeat trials.

Examples of systematic errors:

• Heat loss in an experiment to measure enthalpy change.
• Losing a product (such as a gas) in a reaction.
• Overshooting the endpoint in a titration.
• Reading from the top of the meniscus when measuring volume.
• Forgetting to zero a mass balance.

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Accuracy and precision
• Accuracy refers to the closeness of the measured value to the actual value.
• Precision refers to the closeness of the repeat values to each other.

Propagation of uncertainties
• In an experiment to measure the enthalpy change of a reaction the following
quantitative data was collected:

• Use this data to calculate the enthalpy change for the reaction including the
uncertainty.

Volume of water in calorimeter = 50.0 ± 0.5 cm3

1. Use the half range method to calculate the uncertainty of the average values:
(6.5+7.0+8.0)
Calculate average: = 7.2 oC
3
Half range method: (highest – lowest) ÷ 2
(8.0 – 6.5) ÷ 2 = 0.8 oC
Average change in temperature = 7.2 ± 0.8 oC

2. Calculate enthalpy change:

Density of water = 1 gcm-3
Specific heat capacity of water = 4.18 J g-1 oC-1
q=mcΔT
q = 50.00 g × 4.18 × 7.2 = 1504.8 J
The temperature change was the least precise measurement (two significant figures) so
the final value should be quoted to this precision.
q = 1.5 × 103 J

3. Propagate uncertainties:
Uncertainty in temperature (already calculated) ± 0.8 oC

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 Convert to percentage uncertainty:
0.8
× 100 = 11 %
7.2
Uncertainty in volume of water ±0.5cm3
Convert to percentage uncertainty:
0.5
× 100 = 1 %
50.0
Add together percentage uncertainties: (1+11) = 12 %
q = 1.5 × 103 J ± 12 %
Convert back to absolute uncertainty:
12
× 1500 = 180 J Final answer: q = 1.5 × 103 ± 180 J
100

Percentage error
• Percentage error is a measure of how close the experimental value is to the
theoretical or accepted value.

• If the experimental value is less than the theoretical value, the percentage error
will be negative.
• If it is greater than the theoretical value, the percentage error will be positive.

Example:
The experimental value for the enthalpy change of neutralization was found to be
-49.6 kJ mol-1. The literature value for the enthalpy change of neutralization is
-57.0 kJ mol-1. Calculate the percentage error and suggest possible errors and
improvements to the method.

−49.6 − −57.0
% error = × 100 = -13% = 13%
−57.0
The negative percentage error, although unusual, tells us the experimental value is
lower than experimental value. The negative sign is sometimes omitted.

Possible errors: heat loss to the surroundings (systematic error).

Improvements: use an insulated cup.

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11.3 Spectroscopic identification of organic compounds
Understandings:
• The degree of unsaturation or index of hydrogen deficiency (IHD) can be used
to determine from a molecular formula the number of rings or multiple bonds in
a molecule.
• Mass spectrometry (MS), proton nuclear magnetic resonance spectroscopy (1H
NMR) and infrared spectroscopy (IR) are techniques that can be used to help
identify compounds and to determine their structure.
Applications and skills:
• Determination of the IHD from a molecular formula.
• Deduction of information about the structural features of a compound from
percentage composition data, MS, 1 H NMR or IR.
Guidance:
• The electromagnetic spectrum (EMS) is given in the data booklet in section 3.
• The regions employed for each technique should be understood.
• The operating principles are not required for any of these methods.
• The data booklet contains characteristic ranges for IR absorptions (section
26),1H NMR data (section 27) and specific MS fragments (section 28). For 1 H
NMR, only the ability to deduce the number of different hydrogen (proton)
environments and the relative numbers of hydrogen atoms in each environment
is required. Integration traces should be covered but splitting patterns are not
required.

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Index of hydrogen deficiency (IHD)
• The index of hydrogen deficiency (IHD) is a count of how many molecules of
H2 need to be added to convert the molecule to the corresponding saturated, non-
cyclic molecule.
• By calculating the IHD, we can tell from the molecular formula how many multiple
bonds and rings are present in the molecule.
• The IHD for a hydrocarbon with 𝑥 carbon atoms and 𝑦 hydrogen atoms is given by
the equation:

Example:
Calculate the IHD of hex-1-ene (C6H12)

2 (6) + 2 − 12
IHD = =1
2

Exercise:
Calculate the IHD for but-1-yne (C4H6)

2 (4) + 2 − 6
IHD = =2
2

Compounds that contain atoms other than hydrogen (H):

• sulfur (S) and oxygen (O) do not affect the IHD
• halogens (F, Cl, Br and I) are treated like H atoms
• nitrogen (N) – for each N atom, add one to the number of C atoms and H atoms

Exercise: calculate the IHD for the following molecules:

2 (2) + 2 − 6 2 (2) + 2 − 6 2 (2) + 2 − 6

IHD = =0 IHD = =0 IHD = =0
2 2 2

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Summary

IHD multiple bonds/rings present in example

molecule
0 single bonds propane C3H8
(saturated, non-cyclic)

1 double bond / ring structure but-2-ene C4H8

cyclopropane C5H10

2 triple bond propyne C3H4

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Infrared spectroscopy
• When molecules absorb energy in the infrared region of the electromagnetic
spectrum, it causes the bonds between the atoms to vibrate (the bonds stretch
and bend).

• The frequency of IR radiation that is absorbed is measured as the number of

waves per centimeter (wavenumber cm-1).
• Table 26 (from the IB data booklet) gives the wavelength of IR radiation absorbed
by different bonds.

A bond will only interact with IR radiation if it is a polar covalent bond (non-polar bonds
do not absorb IR radiation).
The intensity depends on the dipole moment of the bond:
• strongly polar bonds produce strong bands
• bonds with medium polarity produce medium bands
• weakly polar bonds produce weak bands

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Example IR spectrum
• The region of an infrared spectrum in the range of about 500 to 1500 cm -1 is called
the fingerprint region.
• This region of the spectrum is almost unique for any given compound and can be
used to identify an unknown compound by comparing with the IR spectra of
known compounds.
• The functional group region can be used to identify the bonds present in the
compound.

Example: use table 26 of the data booklet to identify the functional group present in the
compound. IR spectrum for ethanol C2H5OH
transmittance

Comparison of SN reactions worksheet

2900 cm-1
C-H bond
alkanes

3300 cm-1
O-H bond wavenumber (cm-1)
alcohols

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Exercise: use table 26 of the data booklet to identify the functional group present in the
compound.
transmittance

3000 cm-1
O-H bond 1700 cm-1

O-
carboxylic
acids C- C=
C=O bond

-1
wavenumber (cm ) -
wavenumber (cm

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Exercise

The IR spectra below are for propanoic acid, propanal and propan-1-ol, but not in that
order.
1. Draw the full structural formula of the three compounds and identify the functional
group in each molecule

Propanoic acid Propanal Propan-1-ol

(carboxyl group) (aldehyde group) (hydroxyl group)

2. Deduce which IR spectrum is for which compound, giving reasons for your choice.
Spectrum A

1700 cm-1
C=O bond

Spectrum A is propanal – note the absorption at 1700 cm-1 that corresponds to the C=O
bond in the aldehyde group.

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Spectrum B

3000 cm-1
O-H bond
carboxylic 1700 cm-1
acids C=O bond

Spectrum B is propanoic acid – note the absorptions at 1700 cm-1 and 3000 cm-1 that
correspond to the C=O and O-H in the carboxyl group, COOH.

Spectrum C

3300 cm-1 2900 cm-1

O-H bond C-H bond
alcohols alkanes

Spectrum C is propan-1-ol – note the absorptions at 3300 cm-1 and 2900 cm-1 that
correspond to the O-H and C-H bonds respectively.

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Mass spectrometry
• Mass spectrometry is used to determine the relative atomic mass (Ar) of an
element – it can also be used to determine the structure of a compound.

• When the vaporised organic sample passes into the ionisation chamber of a mass
spectrometer, it is bombarded by a stream of electrons.

• The M+(g) ion is known as the molecular ion.

• Inside the mass spectrometer, some of the molecular ions break down to produce
fragments.
• A fragmentation pattern is produced which gives useful information about the
structure of the compound.
• Table 28 has the mass and fragments lost

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Example - mass spectrum of ethanoic acid (CH3COOH)

• The peak at m/z = 60 is produced by the molecular ion (M+)

• The peak at m/z = 45 is produced by the loss of a CH3 group (60 – 45 = 15)
• The peak at m/z = 43 is produced by the loss of a OH group (60 – 43 = 17)
• The peak at m/z = 15 is produced by the loss of a COOH group (60 – 15 = 45)

Peak Fragment
45 (60 – 45 = 15) COOH+ (loss of CH3)

43 (60 – 43 = 17) C2H3O+ (loss of OH)

15 (60 – 15 = 45) CH3+ (loss of COOH)

Exercise: The following mass spectrum is for an isomer of C2H6O.

Determine the following:
a) the molar mass of the molecular ion 46 g mol-1
b) the fragment that gives rise to the peak at m/z 29 C2H5+
c) the fragment that gives rise to the peak at m/z 15 CH3+
d) the fragment that gives rise to the peak at m/z 31 CH3O+
e) determine the full structural formula of the compound. CH3CH2OH

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Proton nuclear magnetic resonance spectroscopy
• Hydrogen nuclei behave as little magnets and a hydrogen nucleus can be aligned
with an external magnetic field or opposed to it (which has higher energy).
• The energy needed for the hydrogen nuclei to reverse their spin is very small and
can be provided by radio waves.
• The number of peaks in a 1H NMR spectrum gives the number of different
chemical environments in which hydrogen atoms are located.
• The position of the NMR signal is measured relative to the signal produced by
TMS tetramethylsilane Si(CH3)4

1H NMR spectrum for ethanal

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Integrated trace
• The integrated trace goes up in steps which are proportional to the number of
hydrogen atoms in the chemical environments.

3 H atoms in
this chemical
environment

1 H atom in this
chemical
environment

Exercise: On the following 1H NMR spectrum:

a) Outline the significance of the peak at 0 ppm. TMS peak
b) Deduce the number of different chemical environments in which hydrogen atoms
are located. Three
c) Determine the type of proton that produces the peak at 9.5 ppm. R-CHO
d) Give the ratio of the hydrogen atoms in each peak. 1:2:3
e) The peaks at 1.3 and 2.2 correspond to a CH3 and CH2 group respectively.
Determine the structural formula and name of the compound. Propanal
CH3CH2CHO

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