9th International NIR Experts Meeting

Advanced Training
GNP – Good NIR Practice

Innovation with Integrity

Optimize all Settings to get the best
Spectra

Good Results

Good Spectra

Signal/Noise Ratio

16 8 64
Preamp Gain

32
cm-1 cm-1 Scans Scans

Resolution Measurement Time

2
Good NIR Methods are based on good
Spectra and Reference Values

• Acquisition of good spectra is most important. Everything afterwards is

based and related on them.

• In the moment you realize that the spectra are not good, the samples are
probably gone.

• Make sure that an instrument is running with optimal settings. Otherwise

many samples are scanned and than it is too late to make a change.

3
Good NIR Methods are based on good
Spectra and Reference Values

• For good NIR methods the following points must be optimized:

• Repeatable sample preparation (if required at all)
• Good sample presentation
• Suitable measurement parameters
• Resolution
• Preamp gain
• Signal/noise
• Right background setup
• Comparable amount of sample measured on NIR and analyzed with
reference method(s)
• Good reference values

4
What is the Goal for the Spectrum?

• The spectrum should represent the sample which is not easy

if the sample is inhomogeneous.
• For good chemometric evaluation methods the signal/noise ratio
is fundamental.
• The signal/noise ratio is directly effecting repeatability and accuracy
and by this
• thresholds in Ident methods
• RMSECV/RMSEP of Quant methods
(noisy spectra -> noise in PLS factors -> noise in regression coefficients)

NOTE: using derivatives as preprocessing is often of a big

advantage but noise is enhanced

5
One Word about Background
Measurements

• Background should be measured in a way that it can be reproduced

easy and under constant conditions.
• Best is to measure against an open beam (air as reference).
• For reflectance measurements it is Spectralon for probe or internal reference
for integrating sphere.
• Do not use for background:
• empty or filled vial or cuvette in sample compartment
• external gold mirrors on integrating sphere
• empty vial with transflection mirror on integrating sphere
• empty Petri dish with external gold mirror on integrating sphere
• empty Petri dish with external transmission

6
What is the Goal for the Spectrum?

Optimize the
Signal/Noise Ratio !!!

7
Amplitude and Signal/Noise Ratio

Amplitude
is not equal to
Signal/Noise Ratio !!!

8
Amplitude and Signal/Noise Ratio

• Even if amplitude of interferogram is small,

the signal/noise ratio could be quite OK.
• Tablet measurements are often limited in amplitude (typically several
hundred counts or less) but spectra could be OK.
• If not: change resolution!

9
High Amplitude, good Signal/Noise

10
How to check Signal/Noise Ratio
visually

• Check
smoothness of
single channel
spectrum around
10,000 to
8,000cm-1.

• NOTE: in check
signal mode
always the same
resolution is
used!
Improvement of
S/N by lowering
resolution is not
visible here, only
in measured
spectra!

12
Important Measurement Parameters

• First of all the optimal measurement module and the best accessory must be
chosen.

• The following parameters are most important for the quality of spectra
(i.e. Signal/Noise Ratio) and are fundamental for the robustness of
calibrations and repeatability of NIR predictions.
• Resolution
• Number of scans (measurement time)
• Preamp gain settings for sample and background
• Scanner velocity (only in process)

15
Resolution

• From the start the standard in 1994 resolution for Bruker FT-NIR was
defined as 8 cm-1.

• Nowadays we use different resolutions, depending on the sample and

conditions.

• NOTE: if not required never change resolution for an existing application.

• In an emergency situation you can do because Ident and Quant2 can make
use of spectra with different resolution (interpolation). The first spectrum in
the spectra tables rules the applied data point grid.

16
Resolution

• From the start the standard resolution for Bruker FT-NIR was 8 cm-1.
• This is still valid only for
• transmission measurements of clear liquids in sample compartment or
with transmision probes,
• highly reflecting samples on integrating sphere, such as bright powders
or pellets.

• The resolution should be changed/lowered, if

• low signal at detector (e.g. thick tablets),
• bad signal/noise (S/N), e.g. due to low reflectivity of the sample like
meat, transparent pellets, etc.
• faster measurements are required (e.g. in process).

17
Resolution, S/N and Measurement Time

• The FT technology allows to change resolution which has direct effects and
consequences which are quite helpful.

• If you reduce the resolution by a factor of 2,

e.g. from 8 to 16 cm-1 the signal/noise ratio is doubled
(same measurement time)

• Alternatively, doubling the number of scans would increase the

signal/noise ratio just by a factor of square root of 2, approx. 1.41.

18
 Recommended Resolution/Scan Settings

Resolution Resolution Resolution Resolution

-1 -1 -1
8 cm 16 cm 32 cm 64 cm-1
Sample Compartment 32 scans 32 scans
Transmission Clear liquids, e.g. - Milk & liquid Dairy samples
- Solvents, Chem. products - Molasses
- Oils & fats - Aqueous solutions
- Biodiesel

Integrating Sphere 64 scans 64 scans 128 scans 64 scans

Reflection Highly reflecting samples, e.g. - All Agri, Food & Feed samples For IN313-XXL cup - Thin polymer
(Macrosample) - Powders (e.g. Pharma; Chem) - Transparent polymer pellets - forages films (transflection)
- Polymer pellets - silages - Very viscous liquid
Dairy samples like
Yoghurt, Pudding

Integrating Sphere 64 scans

Reflection - Tablets
(Microsample) - Single seeds
- Small amount powder samples

External Transmission > 64 scans > 64 scans > 64 scans

(InGaAs detector) - Tablets - Tablets - Tablets

External Transmission 64 scans

(Si detector) - Meat and Meat Products
- Cheese and pasty products

19
 Recommended Resolution/Scan Settings

Resolution Resolution Resolution Resolution

-1 -1 -1 -1
8 cm 16 cm 32 cm 64 cm
Transmission Probe 32 scans 64 scans
Clear liquids, e.g. - Aqueous solutions
- Solvents, Chem. Products - Cloudy or scattering liquids
- Oils & fats
- Biodiesel

Transflection Probe 64 scans >64 scans

All kind of samples for faster analysis or
better S/N

Reflection Probe 32 scans 64 scans >64 scans

- Identification of "white" powders - Quantification for faster analysis or
(e.g. Pharma; Chem) - Process applications better S/N

Emission Head Q410 64 scans >64 scans

For suitable samples and existing All kind of samples
installations

Emission Head Q412 >64 scans

All kind of samples

20
Recommended XPM Parameter

21
XPM Settings

• Adapted to
application,
sample type or
needs

• Change only for

good reason;
normally not
For straylight correction changed
on integrating sphere only

• Never change

22
XPM Settings

• Adapted to
application,
sample type or
needs

• Change only for

dedicated
module,
instrument or if
really required

• Never change

23
XPM Settings

For hand held probes and

triggered systems (e.g. CPS)
set to “On”

Changed for Q410 or Q412

Changed for Q410 or Q412

to “Open Emission”

Changed to 40 KHz for

special process situations
with fast changing optical
conditions (Mixing, Fermen-
tation, fast moving samples)

Used e.g. for milk analysis to

ensure sample temperature
adjustment

Mandatory of TE-InGaAs,
but not for PbS;
“ON” includes “detector
cooled” (TE-InGaAs) and
“sample temperature stable”

24
XPM Settings

Note: you can set the

temperature for sample
compartment even in a xpm
for sphere measurements of
solids.
By this the sample
compartment will keep the
temperature even when the
measurement channel is
changed.

Note: only for the sphere and

PbS detector you can set
this to OFF that the
measurement start on
sphere is not depending
reaching the selected
temperature in the heating
block of sample
compartment.

25
XPM Settings

Changed to 40 KHz (or stay

on Automatic) for special
process situations with fast
changing optical conditions
(Mixing, Fermentation, fast
moving samples)

Standard is “ON” and new

modes can be defined and
established in optical setup,
mainly for process
applications:
• Start or stop on certain
signal
• Rejecting of scans outside
a defined signal range
• Etc.

27
XPM Settings

• Adapted to
application,
sample type or
needs

• Change only for

dedicated
module,
instrument or if
really required

• Never change

28
Preamp Gain Settings

29
Sample Gain Settings

• Use always
sample gain x1
instead of
‘automatic’.

30
IMPORTANT: Preamp Gain Settings

• Separate
settings for
preamp gain for
Sample and
BGR measure-
ments

31
Integrating Sphere with PbS Detector
without Preamp Gain Stages

Sample

Gold-coated
Integrating Sphere

Detector

NIR Beam

Ideal for Powders, Granules or

heterogeneous Samples

32
Preamp Gain Stages of Detectors
(not PbS)

• For the background you chose in many cases a different gain setting which
can be selected separately in the xpm file since OPUS 7.0.

• Standard background gain settings are:

• Ref Sample compartment, external transmission
• A Liquid probe
• B/C Powder probe and Q412/A

• Probably different settings for other probes and for High Intensity MPA.

33
Preamp Gain Stages of Detectors
(not PbS)

• Except the PbS detector in the integration sphere all detectors are providing
different preamp gain settings.
• By the preamp gain the signal is amplified directly in the detector electronic,
without amplifying the noise (noise is manly introduced by the electronic
after the detector).
• Preamp gain stages and the amplifying factors:
• Ref 1x
• A 3x
• B 30x
• C 300x

34
 Dark Sample, Same Resolution and
Measurement time, different Gains

Gain Ref
4

Gain A
Gain B
Gain C
3
Absorbance Units
2 1
0

12000 11000 10000 9000 8000 7000 6000 5000 4000

Wavenumber cm-1

35
Preamp Gain Stages of Detectors
(not PbS)

• The optimal preamp gain settings for background and sample can only be
found by trial and error. For inhomogeneous and/or moving samples this
must be done during movement of the sample.
• Starting from one preamp gain stage you can estimate the best setting:

Ref 1x e.g. Ref Amplitude = 500

A 3x A Amplitude = 1,500
B 30x B Amplitude = 15,000
C 300x C overloaded!

36
Preamp Gain Stages of Detectors (not
PbS): Moving Samples with right Gain

37
Preamp Gain Stages of Detectors (not
PbS): Moving Samples with Gain to high

38
Preamp Gain Stages of Detectors (not
PbS): Moving Samples Spectra changes

39
Saturation of Detectors

• An overload or saturation of a detector starts in theory with an amplitude of

32,000.
• In real live the detector can be overloaded even when the amplitude is
below 32,000. If the signal is exceeding the digital limit it can be converted
to a negative contribution leading to a lower amplitude.
• E.g. an amplitude of 28,000 can mean that the real value is 36,000, but the
4,000 counts above 32,000 are flashed back and reduce the shown
amplitude.

That’s why you should always check the Single Channel Spectrum in the
Check Signal mode!

40
Check signal (align mode)

• Display limits
set down to
0 cm-1!

41
Check signal (align mode)

• Normal shape
of detector
signal with
sample in
place

42
Saturation of detector (overloaded)

Signal overload
can be detected
by
• Strange shape
around 10,000
cm-1
• Signal goes up
from zero
beyond detector
limit (here
4,000 cm-1)

43
Saturation of detector (overloaded)

Signal goes up
again below the
detector limit
after reaching
zero line (here
4,000 cm-1)

44
Optical Slit & Total Absorbance

45
Which Optical Path Length should I use?

• What are the components you are interested in?

• What are the concentrations of the components?
• E.g. if you are interested in small amounts of organics in water, water bands
could be total absorbed, CH bands are at different locations in comparison to
OH.
• E.g. if you are interested in small amount of OH bands in huge amount of
CH, the CH bands could be total absorbed!

• Optimized your pathlength regarding the precision required and range of

concentration

46
Total Absorbances at Transmission
Measurements

• Total Absorbance = no light at the detector,

all light is absorbed by the sample.

• Spectral regions of Total Absorbances are not allowed to use for evaluation
 these regions have to be ignored (even in the optimization set up)

• How to recognize spectral regions of Total Absorbances?

 look at SSC data block!
 If signal is close to zero it is a Total Absorbance region

47
Pentaerythritol and Dipentaerythritol in
Water

Signal Saturation
4.0

OBVIOUS
3.5
3.0

Can we use
this region?
2.5
2.0
1.5
1.0
0.5

10000 9000 8000 7000 6000 5000 4000

Wavenumber cm-1

48
0.10
0.08
0.06
0.04
0.02
0.00 Move to SSC

10000 9000 8000 7000 6000 5000 4000

Wavenumber cm-1

49
Comparison SSC and AB Spectrum

Signal Saturation!!
4
3
2

SSC
1

AB
0

10000 9000 8000 7000 6000 5000 4000

Wavenumber cm-1

50
Comparison SSC and AB Spectrum
Detail

• Peak
3.0

around
Signal Saturation!!
7.000
cm-1
2.5

cannot
be used!
2.0
1.5
1.0

SSC
AB
0.5

8000 7500 7000 6500 6000

Wavenumber cm-1

51
Ethanol NIR Spectra
AB Spectra

optical slit
1 mm
2 mm
4

5 mm
10 mm
3
2
1
0

8000 7000 6000 5000 4000

Wavenumber cm-1

52
 Ethanol NIR Spectra
Single Channel Sample Spectra

optical slit
0.14

1 mm
2 mm
5 mm
0.12

10 mm
0.10
0.08
0.06
0.04
0.02
0.00

6000 5500 5000 4500 4000

Wavenumber cm-1

53
Cyclohexane NIR Spectra
AB Spectra

optical slit
5

1 mm
2 mm
5 mm
10 mm
4
3
2
1
0

9000 8000 7000 6000 5000

Wavenumber cm-1

54
 Cyclohexane NIR Spectra
Single Channel Sample Spectra

optical slit
1 mm
0.25

2 mm
5 mm
10 mm
0.20
0.15
0.10
0.05
0.00

9000 8000 7000 6000 5000 4000

Wavenumber cm-1

55
NIR AB Spectra of Water
measured with Transmission Probes
5

optical slit
1 mm
2 mm
5 mm
4

10 mm
3
2
1
0

11000 10000 9000 8000 7000 6000 5000 4000

Wavenumber cm-1

56
 NIR Spectra of Water
Single Channel Sample Spectra

optical slit
1 mm
2 mm
0.20

5 mm
10 mm
0.15
0.10
0.05
0.00

11000 10000 9000 8000 7000 6000 5000 4000

Wavenumber cm-1

57
 NIR Spectra of Water
Single Channel Sample Spectra

optical slit
1 mm
2 mm
0.05

5 mm
10 mm
0.04
0.03
0.02
0.01
0.00

7500 7000 6500 6000 5500 5000 4500

Wavenumber cm-1

58
NIR Spectra of Water
measured with IN271

IN226-10
4

IN226-15
3
2
1
0

10000 9000 8000 7000 6000 5000 4000

Wavenumber cm-1

59
 NIR Single Channel Spectrum of Water
measured with IN271
0.035
0.030
0.025
0.020
0.015
0.010
0.005
0.000

10000 9000 8000 7000 6000 5000 4000

Wavenumber cm-1

60
 NIR Single Channel Spectrum of Water
measured with IN271
0.0014
0.0012
0.0010
0.0008
0.0006
0.0004
0.0002

>0
0.0000

7000 6500 6000 5500 5000 4500

Wavenumber cm-1

61
Small Amount of C-H in O-H
3.5

Optical Slit
2 mm
5 mm
3.0
2.5
2.0

O-H
1.5
1.0

C-H
C-H
0.5

O-H
10000 9000 8000 7000 6000 5000 4000
Wavenumber cm-1

62
Fiber Optical Cables
Cut-Off

• Be aware of an increase of the cut-off frequency with

an increasing fiber length.
• Consider this for Method Setup & definition of Optical Slit

63
 Long Wavelength Cutoff due to Fiber
Length
0.5

5m
10m
15m
0.4

20m
30m
50m
0.3
Single channel

100m
0.2
0.1
0.0

12000 11000 10000 9000 8000 7000 6000 5000 4000

Wavenumber cm-1

64
 Fiber Optical Cable
Cut-Off Wavenumbers
0.16
0.14
0.12
0.10

500m 150m 2m
0.08
0.06
0.04
0.02
0.00

5500 5000 4500 4000 3500

Wavenumber cm-1

65
Influence of Fiber Optical Cable
Length/Coupling

145 m
20+20+50+50 m
spectra after moving

2m
2 m after moving

2 m Fiber Optic Cable:

1. measure Background
2. move Fiber
3. measure Sample (red)
4. move Fiber
5. mesure Sample (blue)
Fiber Optical Cable
Cut-Off Wavenumbers

Fiber Length [m] Cut-Off Wavenumber [cm-1]

2 3.900
5 3.990
10 4.150
20 4.290
30 4.360
40 4.400
50 4.440
60 4.460
70 4.500
80 4.520
90 4.530
100 4.560
120 4.580
Fiber cable measured
in short circuit 150 4.630
connection w/o probe
500 5.040

68
40 kHz Measurements

69
Measurements with 40 kHz scanner
velocity (only for TE-InGaAs)

Use 40 kHz velocity in situations of very fast changes of:

• sample composition,
• sample properties or
• sampling conditions

Examples for situations are:

• fast solid mixing processes (fast moving particles)
• changing of refraction index in solutions
• fermentation (particles, air bubbles)
• moving samples on fast conveyor band

70
 In-line Fermentation Spectra with
Scanner Velocities 10 and 40 kHz

10 kHz
1min
4

scan time

40 kHz
3
Absorbance Units

1min
scan time
2 1
0

11000 10000 9000 8000 7000 6000 5000 4000

Wavenumber cm-1

71
 In-line Spectra of Fermentation with
different Scanner Velocities: O-H-Band
2.6

10 kHz
1min
2.5

scan time

40 kHz
2.4
Absorbance Units

1min
scan time
2.3 2.2
2.1
2.0

7100 7050 7000 6950 6900 6850 6800 6750

Wavenumber cm-1

72
Measurements with 40 kHz Scanner
Velocity (only for TE-InGaAs)

• OPUS XPM Settings

73
Measurements with 40 kHz Scanner
Velocity (only for TE-InGaAs)

• OPUS XPM Settings on Aquisition page: Automatic or 40KHz

74
On-line Sugarcane Solution:
Cabinet

• IP65 rated
(A/C rated to IP54)
• Houses NIR, PSU, UPS
• Telescopic shelf for easy
access

75
On-line Sugarcane Solution:
Environment

• Cabinet on raised platform

• Relatively high frequency vibrations

• OVP diagnostics passed (easily!)

• Matrix can handle harsh environments

76
Correlation/Trigger Modes

77
The Use of Trigger Modes

Gap – lower Amplitude Bubbles – lower Amplitude

 avoid bad scans  avoid bad scans

78
The Use of Trigger Modes

Stop Start

measurement runs here only

79
Correlation/Trigger Modes

Correlation Modes

Trigger Modes

Correlation Modes

80
Correlation Modes

ADC FS (Full Scale)

• The complete scan is rejected if the interferogram amplitude is >80%*.
• If this mode is activated, acquisition and co-addition of overloaded
signals is avoided.

Vel (Scanner Velocity Deviation)

• Rejects all scans during data acquisition which velocity deviation is greater
than the specified limit*.

IFG_Length_Difference
• The number of interferogram data points is not identical to the nominal
number. This mode should be activated in case of non-frequent and
intense mechanical disturbances.

* The maximum number of scans that will be rejected is the number of scans for the background/sample measurement defined in the
experiment setup.

81
Trigger Modes

Signal Amplitude Limits

• Scans of a particular Interferogram amplitude range are used only.

Start on Signal Amplitude Limits

• The measurement starts only if one scan is within the defined
amplitude limit.
Example: sample inserted, measurement starts

Stop on Signal Amplitude Limits

• The measurement stops if a scan is beyond the defined amplitude limit.
Example: sample removed, measurement stops

82
Trigger Modes

Signal Amplitude Limits

• Scans of a particular Interferogram Amplitude Range are used only.

• Example:
in XPM 16 scans are defined
strongly changing amplitude
Trigger Mode Limits: 500 to 5.000 cts (= Interferogram Amplitude Range)

 Each individual scan inside the Trigger Mode Limits is accumulated,

each outside is rejected. Which mode reaches 16 scans first “wins” the
measurement.
 Only “good” scans are accumulated, the quality of the spectra is high and
constant.

- The time difference between each measurement is no longer constant.

83
Trigger Modes

Start on Signal Amplitude Limits

• The measurement starts only if one scan is within the defined amplitude
limit.

• Example:
sample inserted, measurement starts
no further check of Interferogram Amplitude Range,
each scan is accumulated until scan number of XPM is reached

84
Trigger Modes

Stop on Signal Amplitude Limits

• The measurement stops if a scan is beyond the defined amplitude limit.

• Example:
sample removed, measurement stops

If the amplitude is below the limit when the measurement starts, the scans
are rejected until the amplitude is in the limits or the number of scans
defined in XPM is reached.

85
Trigger Modes – Setup & Limits

86
Trigger Modes – Setup & Limits

87
Trigger Modes – Setup & Limits

88
Trigger Modes – Setup & Limits

89
Trigger Modes – Setup & Limits

90
Trigger Modes – Setup & Limits

Useful Settings

108 = 44 + 64
ON & Signal Amplitude Limits
172 = 44 + 128
ON & Start on Signal Amplitude Limits
236 = 44 + 64 + 128
ON & Signal Amplitude Limits & Start on
428 = 44 + 128 + 256
ON & Start & Stop on Signal Amplitude Limits

91
Trigger Modes – Setup & Limits

92
Trigger Modes – XPM Settings

93
Trigger Modes – XPM Settings

94
Aspects of NIR Analysis of Liquids

95
Aspects of NIR Analysis of Liquids

• Pathlength
• 1, 2, 5 or 10mm?
• Sample presentation and handling
• Vial, flow cell or probe?
• Sample temperature
• Temperature control required?
• Water content of sample

• Viscosity
• Influences the selection of
pathlength and sample
presentation/handling
• Opaque or cloudy liquids
• Transmission measurements
limited; Transflection as
alternative

96
Aspects of NIR Analysis of Liquids:
Optical Pathlength

Beer‘s law:
A = el * c * d
el is the Absorption Coefficient and is
specific for

• Each chemical substance

• Wavelength in electromagnetic
spectrum

In theory the absorption coefficient is

base criterion for the selection of the
optimal pathlength for a substance or
mixture.

Practical aspects are important as well

and often ruling the finally used
pathlength.

97
NIR Spectrum of CHCl3

98
Overtone of combination band and 2nd
Overtone of C-H vibration in ChCl3

99
 NIR Transmission Spectra of Solvents
and Water with 1 mm Pathlength

2.0
1 mm
Pathlength

• Water
• Acetone
• Cyclohexane
• Ethanol
• Methanol
Absorption

0.0

100
 NIR Transmission Spectra of Solvents
and Water with 2 mm Pathlength

2.0
2 mm
Pathlength

• Water
• Acetone
• Cyclohexane
• Ethanol
• Methanol
Absorption

0.0

101
 NIR Transmission Spectra of Solvents
and Water with 5 mm Pathlength

2.0
5 mm
Pathlength

• Water
• Acetone
• Cyclohexane
• Ethanol
• Methanol
Absorption

0.0

102
 NIR Transmission Spectra of Solvents
and Water with 10 mm Pathlength

2.0
10 mm
Pathlength

• Water
• Acetone
• Cyclohexane
• Ethanol
• Methanol
Absorption

0.0

103
Characteristics of TE-InGaAs Detector in
NIR Region

Amplitude

104
Aspects of NIR Analysis of Liquids

Finally the selection of the pathlength is based on

handling and practical aspects.

• 8mm vials are

• Easy to fill without air bubbles
• Cheap consumable parts
• Not useful for aqueous solutions

• Important for transmission probes:

• At least 2 mm pathlength to avoid immobile
gas bubbles or particles in slit
• From 2mm on the slits are easy to clean
manually and allow visual inspection
• For high viscous liquids 5mm or more are
recommended and required

105
 NIR Spectra of Water in Range of
0 to 95oC
1.4
1.2
Absorbance Units
1.0
0.8
0.6
0.4
0.2
0.0

9000 8000 7000 6000

Wavenumber cm-1

106
 Toluene NIR Spectra in Range of
0 to 100oC
0.06
0.05
0.04
Absorbance Units
0.03
0.02
0.01
-0.01 0.0

9000 8000 7000 6000 5000

Wavenumber cm-1

107
 Changes of Water Spectra with
Temperature

0 °C
5 °C
10 °C
1.45

15 °C
20 °C
25 °C
30 °C
Absorbance Units
1.40

35 °C
40 °C
45 °C
50 °C
1.35

55 °C
60 °C
65 °C
70 °C
1.30

75 °C
80 °C
85 °C
90 °C
1.25

95 °C
7100 7000 6900 6800 6700
100 °C
Wavenumber cm-1

108
 Changes of Toluene Spectra with
Temperature1.165

25 °C
30 °C
1.160

35 °C
40 °C
Absorbance Units

45 °C
1.155

50 °C
55 °C
1.150

60 °C
65 °C
70 °C
1.145

75 °C
80 °C
85 °C
1.140

90 °C
95 °C
1.135

5958 5956 5954 5952 5950 5948

Wavenumber cm-1

109
Changes of Toluene Spectra with
Temperature

0 °C
5 °C
10 °C
15 °C
20 °C
0.4

25 °C
30 °C
Absorbance Units

35 °C
0.2

40 °C
45 °C
50 °C
0.0

55 °C
60 °C
65 °C
-0.2

70 °C
75 °C
80 °C
-0.4

85 °C
7500 7000 6500 6000
90 °C
Wavenumber cm-1 95 °C
100 °C

110
111
 Repeatability in Terms of Signal/Noise
Ratio

• Rape seed
8 cm-1
0.4

spectra
16 cm-1 (small
detail)
0.3 0.2
Absorbance Units
0.0 0.1
-0.1
-0.2
-0.3

4680 4670 4660 4650 4640 4630 4620 4610 4600 4590
Wavenumber cm-1
 Spectra of Glucose
Resolution 8 and 16cm-1
1.8

16 cm-1
1.6

8 cm-1
1.4 1.2
Absorbance Units
0.8 1.0
0.6
0.4
0.2

10000 9000 8000 7000 6000 5000 4000

Wavenumber cm-1
 Spectra of Glucose
Resolution 8 and 16cm-1
0.65

• Not many
16 cm-1 differences in
8 cm-1 these spectral
0.60

regions.
Absorbance Units
0.50 0.55
0.45
0.40
0.35

6600 6400 6200 6000 5800 5600 5400

Wavenumber cm-1
 Spectra of Glucose
Resolution 8 and 16cm-1

• Some
16 cm-1 differences in
0.85

8 cm-1 these spectral

regions.
0.80
Absorbance Units

• Are these
differences
0.75

relevant?
0.70 0.65
0.60

4900 4800 4700 4600 4500 4400 4300 4200 4100

Wavenumber cm-1
 Talc OH-Bands with different
Resolutions
0.40

2 cm-1 (max. FT-NIR)

8 cm-1 (std. FT-NIR)
0.35

> 25 cm-1 (Dispersive)

0.30
Absorbance Units
0.20 0.25
0.15
0.10
0.05

1380 1385 1390 1395 1400 1405

Nanometers
X-Axis Calibration of Bruker FT-NIR
Instruments

Water vapour bands

Resolution 2cm-1
Single beam spectra

Reference 7.306,74 cm-1

7800 7600 7400 7200 7000 6800 6600

Wavenumber / cm-1
 Innovation with Integrity

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