PeakSel MolEvent

Parsing Structures from Waters RAW

It's possible to embed molecular structures (SMILES, InChI) or molecular formulae (MF) in Waters RAW files. Peaksel can read those structures and create EIC's based on this information. For this to work, when creating MassLynx Sample List you need to add columns Spare1 (will hold structures) and Spare2 (will hold substance aliases). Adding columns is described in the official MassLynx documentation :

MassLynx: adding column example MassLynx: adding column example

The cells in these columns may contain more than 1 Structure/MF separated with underscores "_". Same goes for aliases. Example (spreadsheet ):

Sample Name Spare1 Spare2
01-MF C6O6H12_C2H6O Glucose_Ethanol
02-SMILES OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O_OCC Glucose_Ethanol
02-InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1_InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 Glucose_Ethanol