Emma Schymanski

@ChemConnector does not see a reason for the extended SMILES

@ChemConnector recommends we replace with this information and @alexchao32 agrees. https://comptox.epa.gov/dashboard/chemical/details/DTXSID5048001 @meier-rene will you look after this or should UniLu ( @anjuraj15 or @schymane ) try to update this for...

Update: @anjuraj15 will submit a patch for @meier-rene to check and merge if OK. The precursor mass is a bit problematic now, if this is something that won't get through...

Hi @meier-rene you have hit the nail on the head. In correcting the chemical information to the correct species, we now have mismatches with the precursors that don't make chemical...

Strange that it's in the first block, I also don't recall seeing this case before...

Interesting, https://splash.fiehnlab.ucdavis.edu/ gives  ...and it only worked on those numbers, returned a format error on the middle column only.

I thought of that issue too, but this is affecting the first block this time, not the third one - which is really strange. Is it related to the middle...

Please don't round to 3 dp! That will for sure change the splash (but also the final hash block too, right?). The first block is a summary block, it makes...

> In the second and third blocks, intensities are summed over fixed (but different) bin sizes and wrapped over ten bins. The wrapped bin (zero-based) index for a given ion...

Annoyingly, the SPLASH website won't take it (which may be a clue in itself, this happened before too). I've tried several variants.  The 999-scaled values give the `i` variant:...