ABSTRACT
Volatile organic compounds (VOCs) are small molecules with low molecular weight that exhibit high vapor pressure under ambient conditions. VOCs are produced naturally by living organisms and have important roles in chemical ecology and human health. In chemical ecology, VOCs can serve as signaling molecules or semiochemicals passing information both within and between organisms. VOCs are also important in the healthcare field as they have the potential to be used as non-invasive diagnostic tools for detection of various human diseases such as cancer and gastrointestinal illness. Information on volatile emission from various organisms is scattered in the literature until now. However, there is still no available database describing VOCs and their biological activities.
226To attain this purpose, we have developed the KNApSAcK Metabolite Ecology Database, which contains the information on the relationships between VOCs, emitting organisms and their biological activities. In this chapter, VOC database development and chemometrics methods for analyzing the relationships between chemical structures of VOCs and their corresponding biological functions are discussed in detail.
