Micromass UK Limited

Waters Technologies Ireland Limited

Micromass UK Limite

David S Douce

Gordon A Jones

Stevan Bajic

Amir Farooq

Gareth Rhys Jones

David Gordon

James P Murphy

Nathaniel Martin

Nicola Lumley

John Chipperfield

Scott Pritchard

David Jackson

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

A method of ionisation is disclosed in which a sample is heated such that analyte is released from the sample. Analyte released from the sample is accumulated, and then the accumulated analyte is passed to an ionisation region where the analyte is ionised.

Ion source

A method of ionizing a sample is disclosed that comprises heating a sample so that analyte is released from the sample, producing charged particles such as charged droplets downstream of the sample, and using the charged particles to ionize at least some of the analyte released from the sample so as to produce analyte ions.

A secondary ultrasonic nebulisation device is disclosed comprising: a liquid sample delivery capillary; a sample receiving surface arranged for receiving a liquid sample from the capillary; and an ultrasonic transducer configured for oscillating the surface so as to nebulise the liquid sample received thereon, wherein the device is configured such that the oscillations of the surface by the ultrasonic transducer cause charged droplets and/or gas phase ions to be generated from the sample.

Secondary ultrasonic nebulisation

A secondary ultrasonic nebulization device is disclosed comprising: a liquid sample delivery capillary; a sample receiving surface arranged for receiving a liquid sample from the capillary; and an ultrasonic transducer configured for oscillating the surface so as to nebulize the liquid sample received thereon, wherein the device is configured such that the oscillations of the surface by the ultrasonic transducer cause charged droplets and/or gas phase ions to be generated from the sample.

A mass spectrometer is disclosed comprising a gas chromatography separation device, an atmospheric pressure ionization ion source and a control system arranged and adapted: (i) to operate the atmospheric pressure ionization ion source at one or more first settings for a first period of time while one or more solvents elute from the gas chromatography separation device during a solvent front; and then (ii) to operate the atmospheric pressure ionization ion source at one or more second different settings for a second subsequent period of time while one or more analytes elute from the gas chromatography separation device.

Synchronised variation of source conditions of an atmospheric pressure chemical ionisation mass spectrometer coupled to a gas chromatograph to improve stability during analysis

A method for analyzing an aliphatic compound by mass spectrometry which comprises: (i) ionizing an aliphatic compound in the presence of a heterocyclic modifier; and (ii) mass analyzing the resulting ions to obtain mass spectrometric data.

In-source chemical modification of non polar analytes using atmospheric pressure chemical ionisation source

An ion source is disclosed comprising a nebulizer and a target. The nebulizer is arranged and adapted to emit, in use, a stream of analyte droplets which are caused to impact upon the target and to ionize analyte to form a plurality of analyte ions. The target is vibrated by a piezo-electric vibration device to reduce the size of resultant secondary droplets.

Piezo-electric vibration on an in-source surface ionization structure to aid secondary droplet reduction

An interface for a mass spectrometer is disclosed comprising a microfluidic substrate, tile or cartridgecomprising a liquid chromatography separation column and an electrospray emitter. A counter electrodeis arranged downstream of a tip of the electrospray emitterand is arranged and adapted to direct ions towards an atmospheric pressure interface or ion inlet apertureof a mass spectrometer.

Ring shaped counter electrode to improve beam stability and compound sensitivity on a ceramic tile type microfluidic device

A sampling cone of a mass spectrometer is disclosed having a metallic boride coating such as titanium diboride.

Mass spectrometer sampling cone with coating

A mass spectrometer includes an Electron Impact ('EI') or a Chemical Ionization ('CI') ion source, and the ion source includes a first coating or surface. The first coating or surface is formed of a metallic carbide, a metallic boride, a ceramic or DLC, or an ion-implanted transition metal.

Ion source with surface coating

A mass spectrometer includes an Electron Impact ('EI') or a Chemical Ionisation ('CI') ion source, and the ion source includes a first coating or surface. The first coating or surface is formed of a metallic carbide, a metallic boride, a ceramic or DLC, or an ion-implanted transition metal.

A mass spectrometer includes an ion source, which includes a coating or surface formed of a metallic carbide, a metallic boride, a ceramic or DLC, or an ion-implanted transition metal.

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Cheshire, United Kingdom

David S Douce