Abstract: By keeping track of lists of specific bonds that are to be preserved, a computer program is able to design synthetic routes to create a target compound that avoid that previously published or patented approaches. This may allow the exploration of lower cost or more efficient methods of creating known compounds, or may allow the synthesis of new compunds without the use of patented compunds. Examples of computer-designed syntheses relevant to medicinal chemistry are provided in which the machine avoids “strategic” disconnections common to industrial patents and/or is forced to use different starting materials.

Abstract: The current invention concerns a method for identifying the elemental composition of and/or quantifying the presence of mono-isotopic elements in a molecule in a sample by computing a solution of a system of linear equations ??Ei?n?=Fi, whereby the set of numbers Fi comprises said set of relative peak heights from the aggregated isotopic distribution and the coefficients Ei? of said linear system comprise powers and/or power sums of roots r?,i?. The present invention also provides a method for analyzing at least part of an isotopic distribution of a sample, comprising obtaining data comprising at least one probability qj with which a j'th aggregated isotopic variant of said molecule with mass number Aj occurs within said aggregated isotopic distribution; and computing a probability qi with which an i'th aggregated isotopic variant occurs within said aggregated isotopic distribution, by taking a linear combination of said at least one probability qj.