Mass spectrometric method for determining the presence or absence of a chemical element in an analyte

摘要

The present invention relates to a mass spectrometric method for determining (predicting) the presence or absence of a chemical element in an analyte which provides valuable information towards reduction of complexity for annotating a chemical formula to the analyte. The method is based on representing a measured isotopic pattern of an analyte as a feature vector and assigning the feature vector to the presence/absence class using a machine learning algorithm, like a support vector machine (SVM) or an artificial neural network (NN).