Eric Bach

Spectra mergin as pre-processing step

2

**Is your feature request related to a problem? Please describe.** Spectra databases such as Massbank provide MS/MS of single compounds for multiple collision energies. See for example: [AU203901 @10ev](https://massbank.eu/MassBank/RecordDisplay?id=AU203901&dsn=Athens_Univ), [AU203902...

Suspect of wrong structure annotation in RIKEN (PR309083, PR309084 and PR309087)

1

Hi, I stumbled over something that looks to me like a structure miss-annotation in a few RIKEN records. [**PR309083**](https://massbank.eu/MassBank/RecordDisplay?id=PR309083)   - InChIKey: RCMABBHQYMBYKV-UHFFFAOYSA-N - Retention time: 6.72 [**PR309084**](https://massbank.eu/MassBank/RecordDisplay?id=PR309084) ...

Incorrect exact mass for RIKEN/PR3* spectra

1

Hei, I stumbled into an issue with the RIKEN/PR3* spectra. It seems, that the exact mass is not correctly calculated. Let's look at the following example: [PR302491.txt](/MassBank/MassBank-data/tree/master/RIKEN/PR302491.txt) ``` CH$FORMULA: C27H32O15...

Correct atom configuration prior fingerprint calculation

5

Hello, I was wondering about the correct usage of `do.typing()`, `do.aromaticity()` and `do.isotopes()` before calculating the fingerprints of a molecules parsed from its SMILES using `parse.smiles()`. Let me go through...