Table 1.
Polymer coating compositions of the GC columns and structures of the surrogate molecules used in COSMOthermX. The circled parts (red) on the molecular fragments refer to the groups that were disregarded using the weight string function in COSMOthermX.
| GC system | |||||
|---|---|---|---|---|---|
| Column | Coating composition according to manufacturer | Manufacturer | GC oven temperature program | GC system/detection | Fragments representing the polymer phase in COSMOthermX |
| SPB-Octyl | Poly(50% n-octy/50% dimethylsiloxane) | Supelco |
70 °C (1 min) 10 °C/min 280 °C (10 min) |
Agilent 7890 GC/Agilent 6530 QTOF-MS |
|
| HP-5ms |
Poly(5% diphenyl/ 95% dimethylsiloxane) |
Agilent Technologies |
70 °C (0.1 min) 10 °C/min 280 °C (10 min) |
Agilent 7890A GC/Agilent 7000A Triple Quad GC/MS | |
| DB-17ms | Poly(50% phenyl/50% dimethylsiloxane)1 | Agilent Technologies |
60 °C (1 min) 10 °C/min 300 °C (10 min) |
Agilent 7890 GC/Agilent 6530 QTOF-MS | |
| InertCap-17ms | Poly(50% diphenyl/50% dimethylsiloxane) | GL Sciences |
70 °C (1 min) 20 °C/min 300 °C (10 min) |
Agilent 7890A GC/Agilent 7000A Triple Quad GC/MS | |
| DB-225ms |
Poly(50% cyano-propylphenyl/ 50% dimethylsiloxane) 1 |
Agilent Technologies |
70 °C (0.1 min) 10 °C/min 240 °C (15 min) |
Agilent 7890 GC/Agilent 6530 QTOF-MS | |
| SolGel-WAX | Polyethylene glycol | SGE Analytical Science |
70 °C (1 min) 10 °C/min 280 °C (5 min) |
Agilent 7890 GC/Agilent 6530 QTOF-MS | |
1 Silarylene-siloxane copolymer; 2 Instead of 5 and 95% mole fractions, 5.3 and 94.7% was used as the liquid phase composition for HP-5ms in COSMOthermX since the larger fragment contains not only diphenylsiloxane, but dimethylsiloxane as well.