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1. WO2018073404 - MONOISOTOPIC MASS DETERMINATION OF MACROMOLECULES VIA MASS SPECTROMETRY

Publication Number WO/2018/073404
Publication Date 26.04.2018
International Application No. PCT/EP2017/076827
International Filing Date 20.10.2017
IPC
G06F 19/00
GPHYSICS
06COMPUTING; CALCULATING OR COUNTING
FELECTRIC DIGITAL DATA PROCESSING
19Digital computing or data processing equipment or methods, specially adapted for specific applications
G01N 33/68 2006.01
GPHYSICS
01MEASURING; TESTING
NINVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
33Investigating or analysing materials by specific methods not covered by groups G01N1/-G01N31/131
48Biological material, e.g. blood, urine; Haemocytometers
50Chemical analysis of biological material, e.g. blood, urine; Testing involving biospecific ligand binding methods; Immunological testing
68involving proteins, peptides or amino acids
CPC
G01N 2560/00
GPHYSICS
01MEASURING; TESTING
NINVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
2560Chemical aspects of mass spectrometric analysis of biological material
G01N 33/6848
GPHYSICS
01MEASURING; TESTING
NINVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
33Investigating or analysing materials by specific methods not covered by groups G01N1/00 - G01N31/00
48Biological material, e.g. blood, urine
50Chemical analysis of biological material, e.g. blood, urine; Testing involving biospecific ligand binding methods; Immunological testing
68involving proteins, peptides or amino acids
6803General methods of protein analysis not limited to specific proteins or families of proteins
6848Methods of protein analysis involving mass spectrometry
G16Z 99/00
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
ZINFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS, NOT OTHERWISE PROVIDED FOR
99Subject matter not provided for in other main groups of this subclass
H01J 49/0036
HELECTRICITY
01BASIC ELECTRIC ELEMENTS
JELECTRIC DISCHARGE TUBES OR DISCHARGE LAMPS
49Particle spectrometers or separator tubes
0027Methods for using particle spectrometers
0036Step by step routines describing the handling of the data generated during a measurement
Applicants
  • VITO NV [BE]/[BE]
  • UNIVERSITEIT ANTWERPEN [BE]/[BE]
Inventors
  • VALKENBORG, Dirk
  • HOOYBERGHS, Jef
  • SOBOTT, Frank
  • LAUKENS, Kris
  • LERMYTE, Frederik
Agents
  • JANSEN, C.m.
Priority Data
16194868.220.10.2016EP
Publication Language English (EN)
Filing Language English (EN)
Designated States
Title
(EN) MONOISOTOPIC MASS DETERMINATION OF MACROMOLECULES VIA MASS SPECTROMETRY
(FR) DÉTERMINATION DE LA MASSE MONOISOTOPIQUE DES MACROMOLÉCULES PAR SPECTROMÉTRIE DE MASSE
Abstract
(EN)
The present invention provides a method for the determination of the monoisotopic mass of a macromolecule from a mass Mmonospectrometry spectrum of said macromolecule based on the experimentally determined most abundant mass, with accuracy in the low parts-per-million (ppm) range. The method uses a simple, double-linear model for predicting the monoisotopic mass based on the experimentally determined most abundant mass, comprising the steps of (a) deriving the most abundant mass MMostAb from the spectrum; and (b) calculating the monoisotopic mass MMono from the most abundant mass MMostAb, using MMono = a+ βΜΜOSTAB + ε; wherein β is a scalar slope obtainable by fitting the slope of monoisotopic mass versus most abundant mass for a plurality of macromolecules from a macromolecule database; and ε is a scalar residue of the form ε = εint + sfrac, εint being an integer, and εfrac being a sawtooth function of MMostAb.
(FR)
La présente invention concerne un procédé de détermination de la masse monoisotopique d'une macromolécule à partir d'un spectre de spectrométrie Mmono de masse de ladite macromolécule sur la base de la masse la plus abondante déterminée expérimentalement, avec une précision s'inscrivant dans une plage de faibles parties par million (ppm). Le procédé utilise un modèle simple, double-linéaire pour prédire la masse monoisotopique sur la base de la masse la plus abondante déterminée expérimentalement, comprenant les étapes consistant (a) à déduire la masse la plus abondante MMostAb à partir du spectre; et (B) à calculer la masse monoisotopique MMono à partir de la masse la plus abondante MMostAb, à l'aide de la formule MMono = a + βΜ ΜOSTAB + ε; β étant une pente scalaire pouvant être obtenue par ajustement de la pente de la masse monoisotopique par rapport à la masse la plus abondante destinée à une pluralité de macromolécules provenant d'une base de données de macromolécules; et ε est un résidu scalaire de la forme ε = ε int + sfrac, εint étant un nombre entier, et εfrac étant une fonction en dents de scie de MMostAb.
Also published as
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