Waters Technologies Ireland Limited

Nathaniel Martin

Sean Power

Simina Banu

Diana Ileana Balla

David S Douce

Nicola Lumley

Diana Lleana Balla

Stephen Jepson

David Jackson

Iain Monks

Steve Leicester

David Eatough

Display screen with graphical user interface

Exemplary embodiments provide methods, mediums, and systems for comparing a sample of interest to a library of known compounds to quickly determine how similar the sample is to the compounds in the library. Peaks of interest in the sample data are compared to corresponding peaks in the library compound data. These peaks may be represented as vectors, and an angle between the sample vector and the library vector may be used as a similarity metric. In some embodiments, a cosine similarity may be calculated for the vectors. If the similarity score for a given library compound/sample pair exceed a threshold, then the system determines that the library compound and the sample are similar and takes appropriate action. Various parameters associated with the comparison can be adjusted in order to improve the quality of the results and/or the efficiency of the process.

Methods, mediums, and systems for identifying samples of interest by vector comparison

Techniques and apparatus for information assessment processes are described. In one embodiment, for example, a computer-implemented method for performing a review-by-exception process may include, via one or more processors of a computing device, accessing chromatography information generated via analyzing a sample using a mass spectrometry system, the chromatography information comprising at least one peak and at least one peak attribute for the at least one peak, determining posterior probability information for the chromatography information; generating an estimated peak model based on the posterior probability information, determining a confidence indicator for the estimated peak model, and generating an exception for the at least one peak responsive to the confidence indicator being outside of an exception threshold. Other embodiments are described.

Techniques for exception-based validation of analytical information

Growing community of inventors

Stockport, United Kingdom

Nathaniel Martin