Creating custom spectra graphs

I wanted to make a few custom spectra graphs for some homework questions I'm assigning. The issue is that the Education Board issued datasheets do not reflect online images. They often say that bonds absorb different wavelengths to images I can find like this one:


[![enter image description here](https://i.stack.imgur.com/nTrVr.png)](https://i.stack.imgur.com/nTrVr.png)


I was hoping that I could make my own graphs similar to this. I want to manually generate spectra that would match the Government Sheets' data on what bonds absorb what.


What is some software that could do this?




You can generate such custom spectra graphs using an open source python library : [orca-uv](https://github.com/radi0sus/orca_uv) and the [ORCA](https://www.orcasoftware.de/tutorials_orca/first_steps/install.html) tool


The orca-uv tool takes an .out file generated by ORCA for UVVis spectroscopy calculation and saves a .PNG file of the spectral graph.


Using a sample .out file obtained from the [ORCA UVVis tutorial electronic spectrum](https://www.orcasoftware.de/tutorials_orca/spec/UVVis.html#the-electronic-spectrum),
a minimum reproducible example is shown below on a Google Colab Notebook:



```
!git clone https://github.com/radi0sus/orca_uv

sample_orca_output = '''
-----------------------------------------------------------------------------
         ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS
-----------------------------------------------------------------------------
State   Energy    Wavelength  fosc         T2        TX        TY        TZ
        (cm-1)      (nm)                 (au**2)    (au)      (au)      (au)
-----------------------------------------------------------------------------
   1   19699.5    507.6   0.047917124   0.80078   0.87904  -0.16736   0.00724
   2   30354.1    329.4   0.012327447   0.13370   0.05769   0.36102  -0.00597
   3   31373.4    318.7   0.023725133   0.24896  -0.48626   0.08573  -0.07183
   4   32906.2    303.9   0.002354014   0.02355  -0.04012  -0.14813   0.00027
   5   34099.1    293.3   0.176508288   1.70411   1.27793  -0.24569  -0.10310
'''



with open("sample_orca.out", "w") as text_file:
    text_file.write(sample_orca_output)

!python3 /content/orca_uv/orca-uv.py /content/sample_orca.out

```

This saves an image called: `sample_orca-abs.png` in the root directory.


And the spectral plot in the image `sample_orca-abs.png` looks like this:


[![enter image description here](https://i.stack.imgur.com/zgcH1.png)](https://i.stack.imgur.com/zgcH1.png)


And to get the .out file for your data you can follow the [ORCA UVVis tutorial](https://www.orcasoftware.de/tutorials_orca/spec/UVVis.html)


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