Table 3.
Estimation of the number of similar compounds in the Adams (Ad-L) and the Terpenoids library (Te-L), and in VocBinBase (Vo) against NIST05
| Library name | Number of EI spectra | Number of identified compounds | ≥850a | SD of RI diff (≥850) | ≥900a | SD of RI diff (≥900) |
|---|---|---|---|---|---|---|
| Ad-L (3rd ed.) | 1607 | 1607 | 794 | 8.36 | 555 | 8.29 |
| Ad-L (4th ed.) | 2205 | 2205 | 1077 | 8.73 | 765 | 8.69 |
| Te-L | 1982 | 1982 | 91 | 8.48 | 4 | 5.56 |
| Vob | 1632 | 212 | 258 | 8.67 | 143 | 8.09 |
| NIST05 | 190,825 | 163,198 | – | – | – | – |
The RI difference (diff) was calculated by subtracting the RI of a compound peak in the query library from that in the reference library (NIST05). The values were transformed into absolute values
SD standard deviation; RI diff absolute RI difference
aThe value represents similarity defined as described in “Methods”
bVocBinBase contains 1420 unidentified EI spectra