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May I ask why we need to perform log10over3 scaling on the spectrum signal?

Hi there!
I was wondering a bit more about the custom dataset part. I am currently working with molecules and the intensities that they are emitting in certain wavelengths. At my disposal, I have the SMILES, wavelengths, and intensities. I have checked with other models that use a .csv method of representing the input data, where the header is smiles,200,201,...,500 for instance and each row starts with a SMILES, followed up by the intensities at the corresponding wavelengths.

My question is if we could implement something similar or how we could use personal data? This is mostly due to the lack of NIST data and the personal interest to apply on own data.

Hi,

Thanks for the great work! When I tried to implement it on my server, I met some problems with splitting the data of 'HCD' and 'CID'.

Following the instructor in README, I exported lr_msms_nist and hr_msms_nist of NIST20. However, after parse_and_export.py, the fragment type (frag_mode) of them is NaN. So how do you label the fragment type of them?

Thanks,
Josie