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Reading SPC format files

This example shows reading of ‘Galactic Industries’ SPC data file format. (.spc format).

First we need to import the spectrochempy API package

import spectrochempy as scp

The SPC format is a proprietary format from Galactic Industries. It is used for storing spectroscopic data. The SPC format is a binary file format that can store multiple spectra in a single file. The SPC format is widely used in the field of spectroscopy and is supported by many spectroscopic software packages.

Reading single file

ex1 = scp.read_spc("galacticdata/BENZENE.SPC")
ex1.plot()
ex1

NDDataset: [float64] a.u. (shape: (y:1, x:1842))[/home/runner/.spectrochempy/testdata/galacticdata/BENZENE.SPC]

Summary

name

:

/home/runner/.spectrochempy/testdata/galacticdata/BENZENE.SPC

author

:

runner@pkrvmf6wy0o8zjz

created

:

2025-06-08 01:50:41+00:00

description

:

Dataset from spc file.
Memo: FT-IR Spectrum of Benzene, Capillary Film.

history

:

2025-06-08 01:50:41+00:00> Imported from spc file /home/runner/.spectrochempy/testdata/galacticdata/BENZENE.SPC.

Data

title

:

Absorbance

values

:

...

[[ 0.1016 0.09619 ... 0.0144 0.01514]] a.u.

shape

:

(y:1, x:1842)

Dimension `x`

size

:

1842

title

:

Wavenumbers

coordinates

:

[ 449.4 451.4 ... 3999 4000] cm⁻¹

Dimension `y`

size

:

1

title

:

acquisition timestamp (GMT)

coordinates

:

[8.579e+08] s

labels

:

[ 1997-03-09 08:46:00]

reading SPC file with multiple subfiles with same x coordinates (they are merged by default)

ex2 = scp.read_spc("galacticdata/CONTOUR.SPC")
ex2.plot()
ex2

NDDataset: [float64] a.u. (shape: (y:19, x:179))[/home/runner/.spectrochempy/testdata/galacticdata/CONTOUR.SPC]

Summary

name

:

/home/runner/.spectrochempy/testdata/galacticdata/CONTOUR.SPC

author

:

runner@pkrvmf6wy0o8zjz

created

:

2025-06-08 01:50:41+00:00

description

:

Dataset from spc file.
Memo: Subfiles are the Same Portion of POLYS Multiplied by a Sine Wave.

history

:

2025-06-08 01:50:41+00:00> Imported from spc file /home/runner/.spectrochempy/testdata/galacticdata/CONTOUR.SPC.

Data

title

:

Absorbance

values

:

...

[[5.282e-05 4.543e-05 ... 6.53e-05 5.282e-05]
[5.217e-05 4.488e-05 ... 6.45e-05 5.217e-05]
...
[5.243e-05 4.51e-05 ... 6.482e-05 5.243e-05]
[5.335e-05 4.589e-05 ... 6.596e-05 5.335e-05]] a.u.

shape

:

(y:19, x:179)

Dimension `x`

size

:

179

title

:

Wavenumbers

coordinates

:

[ 3132 3130 ... 2791 2789] cm⁻¹

Dimension `y`

size

:

19

title

:

axis title

coordinates

:

[ 0 2 ... 34 36]

Reading SPC file with multiple subfiles with different x coordinates (they are not merged)

ex3 = scp.read_spc("galacticdata/DRUG_SAMPLE_PEAKS.SPC")
for nd in ex3:
    nd.plot_bar(width=0.1, clear=False)
ex3

# This ends the example ! The following line can be uncommented if no plot shows when
# running the .py script with python

# scp.show()

List (len=6, type=NDDataset)

0: NDDataset: [float64] unitless (shape: (y:1, x:124))[/home/runner/.spectrochempy/testdata/galacticdata/DRUG_SAMPLE_PEAKS.SPC]
Summary
name
:
/home/runner/.spectrochempy/testdata/galacticdata/DRUG_SAMPLE_PEAKS.SPC
author
:
runner@pkrvmf6wy0o8zjz
created
:
2025-06-08 01:50:41+00:00
description
:
Dataset from spc file.
Memo: Multifile of Peak Mass Spectra from Drug Sample.spcFormat
Log Text:
---------

[FILEINFO]
1999/10/14 14:10 W = Modified Date/Time (FILEINFO.AB) User=brigitte
Version = 5.22
[END FILEINFO]

[GC-MS]
Version = 1.10
2000/09/12 12:44 I = Interpolated (GCMS.AB) User=Brigitte
2000/09/12 12:44 T = Truncated (GCMS.AB) User=Brigitte
Original File = drug sample.spc
Operation: Save TIC peaks to Multifile
Peak Spectra:
Subfile # Left Bsln Center Z Right Bsln
74 4.66900015 4.75843334 4.85790014
176 5.68198347 5.77180004 5.81143332
187 5.82154989 5.88114977 5.98111677
242 6.33855009 6.42843342 6.52845001
279 6.70749998 6.79773331 6.89788342
306 6.9770999 7.06698322 7.16693354
[END GC-MS]

[FILEINFO]
2000/09/12 12:45 W = Modified Date/Time (FILEINFO.AB) User=Brigitte
Version = 6.00
[END FILEINFO]

history
:
2025-06-08 01:50:41+00:00> Imported from spc file
/home/runner/.spectrochempy/testdata/galacticdata/DRUG_SAMPLE_PEAKS.SPC.
Data
title
:
Arbitrary Intensity
values
:
...
[[ 2803 1.723e+04 ... 7720 1930]]
shape
:
(y:1, x:124)
1: NDDataset: [float64] unitless (shape: (y:1, x:141))[/home/runner/.spectrochempy/testdata/galacticdata/DRUG_SAMPLE_PEAKS.SPC]
Summary
name
:
/home/runner/.spectrochempy/testdata/galacticdata/DRUG_SAMPLE_PEAKS.SPC
author
:
runner@pkrvmf6wy0o8zjz
created
:
2025-06-08 01:50:41+00:00
description
:
Dataset from spc file.
Memo: Multifile of Peak Mass Spectra from Drug Sample.spcFormat
Log Text:
---------

[FILEINFO]
1999/10/14 14:10 W = Modified Date/Time (FILEINFO.AB) User=brigitte
Version = 5.22
[END FILEINFO]

[GC-MS]
Version = 1.10
2000/09/12 12:44 I = Interpolated (GCMS.AB) User=Brigitte
2000/09/12 12:44 T = Truncated (GCMS.AB) User=Brigitte
Original File = drug sample.spc
Operation: Save TIC peaks to Multifile
Peak Spectra:
Subfile # Left Bsln Center Z Right Bsln
74 4.66900015 4.75843334 4.85790014
176 5.68198347 5.77180004 5.81143332
187 5.82154989 5.88114977 5.98111677
242 6.33855009 6.42843342 6.52845001
279 6.70749998 6.79773331 6.89788342
306 6.9770999 7.06698322 7.16693354
[END GC-MS]

[FILEINFO]
2000/09/12 12:45 W = Modified Date/Time (FILEINFO.AB) User=Brigitte
Version = 6.00
[END FILEINFO]

history
:
2025-06-08 01:50:41+00:00> Imported from spc file
/home/runner/.spectrochempy/testdata/galacticdata/DRUG_SAMPLE_PEAKS.SPC.
Data
title
:
Arbitrary Intensity
values
:
...
[[ 6180 1823 ... 5930 2219]]
shape
:
(y:1, x:141)
2: NDDataset: [float64] unitless (shape: (y:1, x:237))[/home/runner/.spectrochempy/testdata/galacticdata/DRUG_SAMPLE_PEAKS.SPC]
Summary
name
:
/home/runner/.spectrochempy/testdata/galacticdata/DRUG_SAMPLE_PEAKS.SPC
author
:
runner@pkrvmf6wy0o8zjz
created
:
2025-06-08 01:50:41+00:00
description
:
Dataset from spc file.
Memo: Multifile of Peak Mass Spectra from Drug Sample.spcFormat
Log Text:
---------

[FILEINFO]
1999/10/14 14:10 W = Modified Date/Time (FILEINFO.AB) User=brigitte
Version = 5.22
[END FILEINFO]

[GC-MS]
Version = 1.10
2000/09/12 12:44 I = Interpolated (GCMS.AB) User=Brigitte
2000/09/12 12:44 T = Truncated (GCMS.AB) User=Brigitte
Original File = drug sample.spc
Operation: Save TIC peaks to Multifile
Peak Spectra:
Subfile # Left Bsln Center Z Right Bsln
74 4.66900015 4.75843334 4.85790014
176 5.68198347 5.77180004 5.81143332
187 5.82154989 5.88114977 5.98111677
242 6.33855009 6.42843342 6.52845001
279 6.70749998 6.79773331 6.89788342
306 6.9770999 7.06698322 7.16693354
[END GC-MS]

[FILEINFO]
2000/09/12 12:45 W = Modified Date/Time (FILEINFO.AB) User=Brigitte
Version = 6.00
[END FILEINFO]

history
:
2025-06-08 01:50:41+00:00> Imported from spc file
/home/runner/.spectrochempy/testdata/galacticdata/DRUG_SAMPLE_PEAKS.SPC.
Data
title
:
Arbitrary Intensity
values
:
...
[[ 2491 2.89e+04 ... 1.123e+04 2132]]
shape
:
(y:1, x:237)
3: NDDataset: [float64] unitless (shape: (y:1, x:237))[/home/runner/.spectrochempy/testdata/galacticdata/DRUG_SAMPLE_PEAKS.SPC]
Summary
name
:
/home/runner/.spectrochempy/testdata/galacticdata/DRUG_SAMPLE_PEAKS.SPC
author
:
runner@pkrvmf6wy0o8zjz
created
:
2025-06-08 01:50:41+00:00
description
:
Dataset from spc file.
Memo: Multifile of Peak Mass Spectra from Drug Sample.spcFormat
Log Text:
---------

[FILEINFO]
1999/10/14 14:10 W = Modified Date/Time (FILEINFO.AB) User=brigitte
Version = 5.22
[END FILEINFO]

[GC-MS]
Version = 1.10
2000/09/12 12:44 I = Interpolated (GCMS.AB) User=Brigitte
2000/09/12 12:44 T = Truncated (GCMS.AB) User=Brigitte
Original File = drug sample.spc
Operation: Save TIC peaks to Multifile
Peak Spectra:
Subfile # Left Bsln Center Z Right Bsln
74 4.66900015 4.75843334 4.85790014
176 5.68198347 5.77180004 5.81143332
187 5.82154989 5.88114977 5.98111677
242 6.33855009 6.42843342 6.52845001
279 6.70749998 6.79773331 6.89788342
306 6.9770999 7.06698322 7.16693354
[END GC-MS]

[FILEINFO]
2000/09/12 12:45 W = Modified Date/Time (FILEINFO.AB) User=Brigitte
Version = 6.00
[END FILEINFO]

history
:
2025-06-08 01:50:41+00:00> Imported from spc file
/home/runner/.spectrochempy/testdata/galacticdata/DRUG_SAMPLE_PEAKS.SPC.
Data
title
:
Arbitrary Intensity
values
:
...
[[ 2096 3.101e+04 ... 5209 2257]]
shape
:
(y:1, x:237)
4: NDDataset: [float64] unitless (shape: (y:1, x:253))[/home/runner/.spectrochempy/testdata/galacticdata/DRUG_SAMPLE_PEAKS.SPC]
Summary
name
:
/home/runner/.spectrochempy/testdata/galacticdata/DRUG_SAMPLE_PEAKS.SPC
author
:
runner@pkrvmf6wy0o8zjz
created
:
2025-06-08 01:50:41+00:00
description
:
Dataset from spc file.
Memo: Multifile of Peak Mass Spectra from Drug Sample.spcFormat
Log Text:
---------

[FILEINFO]
1999/10/14 14:10 W = Modified Date/Time (FILEINFO.AB) User=brigitte
Version = 5.22
[END FILEINFO]

[GC-MS]
Version = 1.10
2000/09/12 12:44 I = Interpolated (GCMS.AB) User=Brigitte
2000/09/12 12:44 T = Truncated (GCMS.AB) User=Brigitte
Original File = drug sample.spc
Operation: Save TIC peaks to Multifile
Peak Spectra:
Subfile # Left Bsln Center Z Right Bsln
74 4.66900015 4.75843334 4.85790014
176 5.68198347 5.77180004 5.81143332
187 5.82154989 5.88114977 5.98111677
242 6.33855009 6.42843342 6.52845001
279 6.70749998 6.79773331 6.89788342
306 6.9770999 7.06698322 7.16693354
[END GC-MS]

[FILEINFO]
2000/09/12 12:45 W = Modified Date/Time (FILEINFO.AB) User=Brigitte
Version = 6.00
[END FILEINFO]

history
:
2025-06-08 01:50:41+00:00> Imported from spc file
/home/runner/.spectrochempy/testdata/galacticdata/DRUG_SAMPLE_PEAKS.SPC.
Data
title
:
Arbitrary Intensity
values
:
...
[[1.592e+04 3352 ... 2.961e+04 4199]]
shape
:
(y:1, x:253)
5: NDDataset: [float64] unitless (shape: (y:1, x:80))[/home/runner/.spectrochempy/testdata/galacticdata/DRUG_SAMPLE_PEAKS.SPC]
Summary
name
:
/home/runner/.spectrochempy/testdata/galacticdata/DRUG_SAMPLE_PEAKS.SPC
author
:
runner@pkrvmf6wy0o8zjz
created
:
2025-06-08 01:50:41+00:00
description
:
Dataset from spc file.
Memo: Multifile of Peak Mass Spectra from Drug Sample.spcFormat
Log Text:
---------

[FILEINFO]
1999/10/14 14:10 W = Modified Date/Time (FILEINFO.AB) User=brigitte
Version = 5.22
[END FILEINFO]

[GC-MS]
Version = 1.10
2000/09/12 12:44 I = Interpolated (GCMS.AB) User=Brigitte
2000/09/12 12:44 T = Truncated (GCMS.AB) User=Brigitte
Original File = drug sample.spc
Operation: Save TIC peaks to Multifile
Peak Spectra:
Subfile # Left Bsln Center Z Right Bsln
74 4.66900015 4.75843334 4.85790014
176 5.68198347 5.77180004 5.81143332
187 5.82154989 5.88114977 5.98111677
242 6.33855009 6.42843342 6.52845001
279 6.70749998 6.79773331 6.89788342
306 6.9770999 7.06698322 7.16693354
[END GC-MS]

[FILEINFO]
2000/09/12 12:45 W = Modified Date/Time (FILEINFO.AB) User=Brigitte
Version = 6.00
[END FILEINFO]

history
:
2025-06-08 01:50:41+00:00> Imported from spc file
/home/runner/.spectrochempy/testdata/galacticdata/DRUG_SAMPLE_PEAKS.SPC.
Data
title
:
Arbitrary Intensity
values
:
...
[[ 9301 1.36e+04 ... 1.953e+04 1813]]
shape
:
(y:1, x:80)