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SUPPLEMENTARY INFORMATION
Method for Removing Spectral Contaminants to Improve
Analysis of Raman Imaging Data
Xun Zhang,† Sheng Chen,† Zhe Ling, † Xia Zhou,† Da-Yong Ding, † , Yoon
Soo Kim,‡ and Feng Xu*†
†Beijing Key Laboratory of Lignocellulosic Chemistry, Beijing Forestry
University, Beijing, 100083, China
‡Department of Wood Science and Engineering, Chonnam National University,
Gwangju 500757, South Korea*
Email: [email protected]. Tel/Fax: +86-10-62337993
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Table S-1 Common data pre-processing software for Raman spectral data sets.
Software Website Description License LabSpec http://www.horiba.com/ Instrumentation software of Horiba products Commercial
WiRE http://www.renishaw.com/en Instrumentation software of Renishaw products Commercial
OPUS http://www.bruker.com/ Instrumentation software of Bruker products Commercial
CytoSpec http://www.cytospec.com/ftir.php Analysis of vibrational spectroscopic (IR and Raman) imaging
data sets Commercial
ImageLab http://www.imagelab.at/en_home.html Multisensor imaging tool for processing and analysing
hyperspectral images Commercial
Matlab http://www.mathworks.com/products/matlab/ Platform for machine learning, signal processing, image
processing, computer vision and much more Commercial
Extended Multiplicative Signal Correction
(EMSC) Toolbox http://www.models.life.ku.dk/emsctoolbox
EMSC for spectral interference subtraction and extended
inverted scatter correction Open source
Biodata Toolbox http://www.mathworks.com/matlabcentral/file
exchange/22068-biodata-toolbox
Database system coupled to chemometrics that consequently
stores spectra and related data Open source
IRootLab http://trevisanj.github.io/irootlab/ Toolbox for vibrational spectroscopy data analysis Open source
Multivariate Image Analysis (MIA) Toolboxhttp://www.eigenvector.com/software/mia_too
lbox.htm Hyperspectral image analysis based on PLS_Toolbox Open source
Multivariate Curve Resolution-Alternating
Least Squares (MCR-ALS) Toolbox
http://www.cid.csic.es/homes/rtaqam/tmp/WE
B_MCR/welcome.htm Tool for multivariate curve resolution Open source
Raman Processing Program http://cares.wayne.edu/rp/ Tool for processing, analysing and classifying Raman spectra Open source
Origin for Spectroscopy http://www.originlab.com/index.aspx?go=Solu
tions/Applications/Spectroscopy Software for analysing spectral data Commercial
PeakFit https://systatsoftware.com/products/peakfit/ Automatic method for handling peaks in spectroscopy,
chromatography and electrophoresis Commercial
The Unscrambler X http://www.camo.com/rt/Products/Unscramble
r/unscrambler.html
Software set the standard in multivariate methods for quickly,
easily and accurately analysing the experimental data Commercial
Figure
More ex
Raman s
e S-1
xamples of R
spectra pre-p
Raman imagin
processed by A
ng data set p
APRI. (Mater
pre-processed
rial: Pulp. Sp
d by APRI: (
pectral amoun
a) Original R
nts: 616).
Raman spect
3
tra; (b)
Figure
More ex
Raman s
e S-2
xamples of R
spectra pre-p
Raman imagin
processed by A
ng data set p
APRI. (Mater
pre-processed
rial: Poplar. S
d by APRI: (
Spectral amo
a) Original R
unts: 1024).
Raman spect
4
tra; (b)
Figure
More ex
Raman s
e S-3
xamples of R
spectra pre-p
Raman imagin
processed by A
ng data set p
APRI. (Mater
pre-processed
rial: Miscanth
d by APRI: (
hus sinensis. S
a) Original R
Spectral amo
Raman spect
ounts: 616).
5
tra; (b)
Figure
More ex
Raman s
e S-4
xamples of R
spectra pre-p
Raman imagin
processed by A
ng data set p
APRI. (Mater
pre-processed
rial: Glucose
d by APRI: (
. Spectral am
a) Original R
mounts: 10000
Raman spect
0).
6
tra; (b)
Figure
More ex
Raman s
e S-5
xamples of R
spectra pre-p
Raman imagin
processed by A
ng data set p
APRI. (Mater
pre-processed
rial: Xylose.
d by APRI: (
Spectral amo
a) Original R
ounts: 10000)
Raman spect
).
7
tra; (b)
Figure
PCA resu
e S-6
ults of originnal data and AAPRI correcte
ed data (The 1st loading).
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Figure
PCA resu
e S-7
ults of originnal data and AAPRI correcte
ed data (The 2nd loading)..
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Figure
PCA resu
e S-8
ults of originnal data and AAPRI correcte
ed data (The 3rd loading).
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Figure
PCA resu
e S-9
ults of originnal data and AAPRI correcte
ed data (The 4th loading).
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Figure
PCA resu
e S-10
ults of originnal data and AAPRI correcte
ed data (The 5th loading).
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Figure
PCA resu
e S-11
ults of originnal data and AAPRI correcte
ed data (The 6th loading).
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Figure
PCA resu
e S-12
ults of originnal data and AAPRI correcte
ed data (The 7th loading).
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Figure
PCA resu
e S-13
ults of originnal data and AAPRI correcte
ed data (The 8th loading).
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Figure
PCA resu
e S-14
ults of originnal data and AAPRI correcte
ed data (The 9th loading).
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Figure
PCA resu
e S-15
ults of originnal data and AAPRI correcte
ed data (The 10th loading)).
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Figure
PCA resu
e S-16
ults of originnal data and AAPRI correcte
ed data (The 11th loading)).
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Figure
PCA resu
e S-17
ults of originnal data and AAPRI correcte
ed data (The 12th loading)).
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Figure
PCA resu
e S-18
ults of originnal data and AAPRI correcte
ed data (The 13th loading)).
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Figure
PCA resu
e S-19
ults of originnal data and AAPRI correcte
ed data (The 14th loading)).
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Figure
PCA resu
e S-20
ults of originnal data and AAPRI correcte
ed data (The 15th loading)).
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Figure
PCA resu
e S-21
ults of originnal data and AAPRI correcte
ed data (The 16th loading)).
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Figure
PCA resu
e S-22
ults of originnal data and AAPRI correcte
ed data (The 17th loading)).
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Figure
PCA resu
e S-23
ults of originnal data and AAPRI correcte
ed data (The 18th loading)).
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Figure
PCA resu
e S-24
ults of originnal data and AAPRI correcte
ed data (The 19th loading)).
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Figure
PCA resu
e S-25
ults of originnal data and AAPRI correcteed data (The 20th loading)).
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