Structures in 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 spare1

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

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