The simple search employed by the SS-HM (Algorithm 2) yielded a hitlist with unique mass corrections and simple match factors summarized in Table . A large fraction (20/25) of the hitlist compounds had mass correction values of 0 Da and thus the SS-HM predicted 𝑚 " , = 383 Da with 𝐼 * + & = 0.88. To employ the iHS-HM, a range of potential molecular masses must be specified. We considered all integer masses between 355 Da and 400 Da for demonstrative purposes. Efficient strategies for selecting a set of potential mass values will vary with application. The score elevation for each potential molecular mass is presented in Figure . The molecular mass predicted using the iHS-HM method is 𝑚 " -= 383 Da with 𝐼 * + % = 0.06. All three methods predicted the same molecular mass but with different indices. Decision-making threshold values for each index are discussed in greater detail in Section 3.2. For this section, we note that the threshold values appropriate for this example (spectrum of a small molecule drug) are 𝜏 * + " = 0.01, 𝜏 * + & = 0.65, and 𝜏 * + % = 0.01 for 𝐼 * + " , 𝐼 * + & , and 𝐼 * + % , respectively (see Table ). All three indices for example 1 exceed their corresponding threshold values, suggesting that the predictions are the correct molecular mass of the analyte. The molecule producing example 1 is 5-Fluoro-7-APAICA (C23H30FN3O) and the true molecular mass is 383 Da. an analyst suspected the analyte was a fentanyl analog, they may have justified the difference between 𝑚 " ! and the library-based predictions, as 2 Da is a commonly observed loss among this class of compounds. As noted in Section 2.2, the logicality index 𝐼 * + " summarizes the number of questionable peaks based on estimated neutral loss rather than the likelihood of the predicted molecular mass being correct, thus should be treated differently by an analyst.