The first considered method is referred to as the Peak Interpretation Method (PIM). Pseudocode for this method is presented as Algorithm 1 in Appendix A. Principles underlying this method have been used by analytical chemists for several decades; here they are communicated as a logical sequence of steps. The method requires only a query mass spectrum. Its prediction (output) is denoted 𝑚 " ! . The approach screens peaks in the mass spectrum, beginning with the highest mass peak moving towards lower mass peaks as necessary. It then identifies a potential molecular ion peak based on the following assumptions: