Title:
METHOD OF DETERMINING BRANCHED MOLECULES FROM MASS DATA
Document Type and Number:
WIPO Patent Application WO2004024654
Kind Code:
A3
Abstract:
The invention relates to a method of determining a branched molecular structure from data relating to masses of fragments of said molecule. The inventive method is characterised in that it comprises the following steps: (a) the list of basic elements that can form the branched molecule is saved in a memory element; (b) solutions to an equation are stored in a memory element, said equation involving the aforementioned basic elements, the mass of same, the number thereof and one of the given masses, step (b) being performed for all of the masses; (c) sequences of basic elements are created from said solutions, each sequence comprising a solution for a minimum mass and the full sequence being the solution for a maximum mass; (d) the sequences are grouped together by composition; (e) possible tree structures are stored for a composition of basic elements according to the sequences for said composition which were determined in step (c); (f) all of the possible fragments of the tree structure are calculated for each tree structure from step (e); and (g) a test is performed for each fragment from step (f) in order to ascertain whether or not said fragment corresponds to one of the given masses.
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Inventors:
VAN HOECKE MARIE-PIERRE (FR)
Application Number:
PCT/FR2003/002676
Publication Date:
May 13, 2004
Filing Date:
September 09, 2003
Export Citation:
Assignee:
CENTRE NAT RECH SCIENT (FR)
UNIV LILLE SCIENCES TECH (FR)
VAN HOECKE MARIE-PIERRE (FR)
UNIV LILLE SCIENCES TECH (FR)
VAN HOECKE MARIE-PIERRE (FR)
International Classes:
G16B15/00; (IPC1-7): G06F19/00; G01N33/00
Domestic Patent References:
| WO2002014872A2 | 2002-02-21 | |||
| WO1995025281A1 | 1995-09-21 |
Other References:
GAUCHER S P ET AL: "STAT: a saccharide topology analysis tool used in combination with tandem mass spectrometry", ANALYTICAL CHEMISTRY, AMERICAN CHEMICAL SOCIETY, UNITED STATES, vol. 72, no. 11, June 2000 (2000-06-01), pages 2331 - 2336, XP002252955
CARHART R E ET AL: "Applications of artificial intelligence for chemical inference. XVII. An approach to computer-assisted elucidation of molecular structure", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, UNITED STATES, vol. 97, no. 20, October 1975 (1975-10-01), pages 5755 - 5762, XP002252956
BUCHANAN B G ET AL: "Dendral and Meta-Dendral: their applications dimension", ARTIFICIAL INTELLIGENCE, NORTH-HOLLAND PUBLISHING COMPANY, vol. 11, 1978, pages 5 - 24, XP008021166
CARHART R E ET AL: "Applications of artificial intelligence for chemical inference. XVII. An approach to computer-assisted elucidation of molecular structure", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, UNITED STATES, vol. 97, no. 20, October 1975 (1975-10-01), pages 5755 - 5762, XP002252956
BUCHANAN B G ET AL: "Dendral and Meta-Dendral: their applications dimension", ARTIFICIAL INTELLIGENCE, NORTH-HOLLAND PUBLISHING COMPANY, vol. 11, 1978, pages 5 - 24, XP008021166
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