Waters Technologies Corporation

Waters Technologies Ireland Limited

Curt Devlin

Scott Geromanos

Steven J Ciavarini

Joseph D Michienzi

Michael O Fogwill

Geoff C Gerhardt

Theodore A Dourdeville

Wade P Leveille

Jeffrey Musacchio

Jacob Nathan Fairchild

Patrick Brophy

Scott J Geromanos

Techniques and apparatus for generating encoded representations of compounds are described. In one embodiment, for example, an apparatus may include at least one memory, and logic coupled to the at least one memory. The logic may be configured receive analytical information associated with at least one compound, generate at least one encoded representation of the at least one compound, the encoded representation comprising at least one segment representing at least one property of the at least one compound using a plurality of symbols. Other embodiments are described.

Techniques for generating encoded representations of compounds

Techniques and apparatus for ion source devices with minimized post-column volumes are described. In one embodiment, for example, an ion source assembly may include a chromatography column in fluid communication with an ion source device, the chromatography column arranged within a minimum distance of the ion source, the minimum distance comprising between about 60 mm and about 150 mm.

Mass spectrometer ion source with integrated column

Techniques for performing data acquisition and analysis are described. A multi-mode acquisition strategy may be performed which iteratively selects mass isolation windows of different sizes in different scan cycles to acquire experimental data. The mass isolation windows selected may provide for acquiring elevated energy scan data for a defined set of m/z values. Single scan data analysis may be performed. Data analysis may include forming precursor charge clusters, chaining precursor charge clusters having the same mass to charge ratio to form peaks profiles, and using criteria to align precursor and product ions of the experimental data. Unsupervised and supervised clustering may be performed using a database and composite ion spectra formed from experimental data. Also described are a small molecule acquisition enhancement and additional techniques applicable for biopharmaceutical and other applications.

Techniques for processing of mass spectral data

Techniques and apparatus for analyzing mass spectrometry data are described. In one embodiment, for example, an apparatus may include logic to access a product ion data set generated via mass analyzing a sample comprising a target precursor, access precursor composition information for elements of the target precursor that includes nominal mass and mass defect information, determine nominal mass (NM)-mass defect (MD) relationship information for ion fragments associated with the target precursor based on the precursor composition information, determine one or more fragment upper boundaries and one or more fragment lower boundaries, extract candidate ion fragments from the ion fragments via applying the one or more fragment upper boundaries and the one or more fragment lower boundaries to the NM-MD relationship information, and determine target ion fragments from the plurality of candidate ion fragments based on fragmentation efficiency information associated with the candidate ion fragments. Other embodiments are described and claimed.

Techniques for mass analyzing a complex sample based on nominal mass and mass defect information

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Fairhaven, MA, United States of America

Curt Devlin