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Detection of mass-spectrum-based similarity via curve subtraction

A technique of subtraction, curves, applied in the field of similarity

Active Publication Date: 2020-06-09
DH TECH DEVMENT PTE
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

[0018] Currently, the mass spectrometry industry lacks reliable and accurate methods for selecting peak groups of known compounds from XICs of multiple product ions collected over a wide mass range

Method used

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  • Detection of mass-spectrum-based similarity via curve subtraction
  • Detection of mass-spectrum-based similarity via curve subtraction
  • Detection of mass-spectrum-based similarity via curve subtraction

Examples

Experimental program
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Embodiment Construction

[0043] computer implemented system

[0044] figure 1 is a block diagram illustrating a computer system 100 upon which embodiments of the present teachings may be implemented. Computer system 100 includes a bus 102 or other communication mechanism for communicating information, and a processor 104 coupled with bus 102 for processing information. Computer system 100 also includes memory 106 , which may be a random access memory (RAM) or other dynamic storage device, coupled to bus 102 for storing instructions to be executed by processor 104 . Memory 106 may also be used to store temporary variables or other intermediate information during execution of instructions to be executed by processor 104 . Computer system 100 further includes a read only memory (ROM) 108 or other static storage device coupled to bus 102 for storing static information and instructions for processor 104 . A storage device 110 , such as a magnetic or optical disk, is provided and coupled to bus 102 fo...

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Abstract

Systems and methods group XICs peaks of two or more product ions of a known compound. A collection of product ion spectra for an entire mass range for a plurality of retention times is obtained. M product ions of the known compound are selected. An XIC is calculated for each of the M product ions. Each XIC of the M XICs is subtracted from each of the other M XICs. One or more regions of one or more retention times where one or more subtraction curves subtraction curves have values that are within a threshold value of zero are identified. For each region of the one or more regions, two or more XICs used to calculate the one or more subtraction curves identifying the region are obtained and each peak of the two or more XICs that is in the region is added to a peak group.

Description

[0001] Cross References to Related Applications [0002] This application claims the benefit of US Provisional Patent Application Serial No. 62 / 112,212 filed February 5, 2015, which is incorporated herein by reference in its entirety. technical field [0003] The present invention relates generally to mass spectrometry, and more particularly to detection of mass spectrometry based similarity via curve subtraction. Background technique [0004] Mass spectrometers are typically coupled to chromatography or other separation systems in order to identify and characterize eluting known compounds of interest from a sample. In this coupled system, the eluting solvent is ionized and a series of mass spectra are acquired from the eluting solvent at defined time intervals. These time intervals range from, for example, 1 second to 100 minutes or more. The series of mass spectra form a chromatogram or extracted ion chromatogram (XIC). [0005] Peaks found in the XIC are used to ident...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G01N30/72G01N30/96
CPCG01N30/72G01N30/96H01J49/0036H01J49/0045
Inventor 詹姆斯·安德鲁·舍曼斯蒂芬·A·泰特
Owner DH TECH DEVMENT PTE