Table 1 Optimized derivatization and acquisition conditions for CEC-TMS derivatives from the test dataset.
From: Machine learning for identification of silylated derivatives from mass spectra
CEC (abbreviations are provided in Additional file 4) | Dissolved in | Derivatization agent and conditions | GC oven programme (see "GC-EI-MS spectra acquisition and dataset compilation" section) | ||
|---|---|---|---|---|---|
SA LAA SHA | CBD QA | AMP MAMP | MeOH | MSTFA, 60 °C, 45 min | (1) |
CBC | THC | CBN | BSTFA + 1% TCMS, 70 °C, 90 min | (2) | |
11N9THC T3HC 11OHTHC 6-MAM | BZECG LLEU COD | LSER MORPH ERY | BSTFA + 1% TCMS, 70 °C, 45 min | (3) | |
BA PrPb MePb IBuPb | EtPb BuPb IPrPb | TCS IB BzPb | EtAC | MSTFA, 60 °C, 45 min | (1) |
RES CBZ CLA DF 9-HF E1 | HPP E2 4-NP E3 NAP EE2 | DH-BP BP-8 4,4’-BP SFA KET | BSTFA + 1% TCMS, 70 °C, 90 min | (2) | |
22BPF BPBP 3M5NC BPAF BPPH 4NC BPF BPFL SYE BPE DHDPE 4-NS BPA PAA PCA BPC 2AA | CA MCA BPB CLP OCA BP26DM AA 17HP BPCL 8-HQ 5AD BPZ 4-OP BD BPS CBDA 6HP | 11HT BPAP 4-NG 11HAD H-BP 5-NG ST BHT 6-NG 2APA BPM CAT ET BPP 3MC NX | BSTFA + 1% TCMS, 70 °C, 45 min | (3) | |
UA | ACN | MSTFA, 60 °C, 45 min | (1) | ||
THCA | BSTFA + 1% TMCS, 70 °C, 90 min | (2) | |||
LTYR | BSTFA + 1% TMCS, 70 °C, 45 min | (3) | |||