Online spectral library for GC-atmospheric pressure chemical ionization-ToF MS.

Background: Invented more than three decades ago by Horning, GC-MS under atmospheric pressure chemical ionization (GC-APCI-MS) has only recently emerged from years of obscurity. However, the general acceptance of GC-APCI-MS is certainly constrained by the lack of spectral libraries, which make the traditional GC-MS approaches so powerful.

Results: Here we present a concept of a GC-APCI-QqToF spectral library. The library is web-based, fully searchable and at moment includes spectra of 150 compounds from the most common chemical families. The fragmentation pattern of some chemical families is explained and a protocol for de novo identification has been provided in order to facilitate the identification of unknown compounds.

Conclusion: A library for GC-APCI-QqToF is now publicly available online.