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1. WO2007147938 - NORMALIZING SPECTROSCOPY DATA WITH MULTIPLE INTERNAL STANDARDS

Publication Number WO/2007/147938
Publication Date 27.12.2007
International Application No. PCT/FI2007/050356
International Filing Date 14.06.2007
IPC
G01N 30/86 2006.01
GPHYSICS
01MEASURING; TESTING
NINVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
30Investigating or analysing materials by separation into components using adsorption, absorption or similar phenomena or using ion-exchange, e.g. chromatography
02Column chromatography
86Signal analysis
G01N 30/72 2006.01
GPHYSICS
01MEASURING; TESTING
NINVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
30Investigating or analysing materials by separation into components using adsorption, absorption or similar phenomena or using ion-exchange, e.g. chromatography
02Column chromatography
62Detectors specially adapted therefor
72Mass spectrometers
G06F 17/18 2006.01
GPHYSICS
06COMPUTING; CALCULATING OR COUNTING
FELECTRIC DIGITAL DATA PROCESSING
17Digital computing or data processing equipment or methods, specially adapted for specific functions
10Complex mathematical operations
18for evaluating statistical data
CPC
G01N 30/7233
GPHYSICS
01MEASURING; TESTING
NINVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
30Investigating or analysing materials by separation into components using adsorption, absorption or similar phenomena or using ion-exchange, e.g. chromatography
02Column chromatography
62Detectors specially adapted therefor
72Mass spectrometers
7233interfaced to liquid or superfluid chromatograph
G01N 30/8624
GPHYSICS
01MEASURING; TESTING
NINVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
30Investigating or analysing materials by separation into components using adsorption, absorption or similar phenomena or using ion-exchange, e.g. chromatography
02Column chromatography
86Signal analysis
8624Detection of slopes or peaks; baseline correction
Applicants
  • VALTION TEKNILLINEN TUTKIMUSKESKUS [FI]/[FI] (AllExceptUS)
  • ORESIC, Matej [SI]/[FI] (UsOnly)
Inventors
  • ORESIC, Matej
Agents
  • KOLSTER OY AB
Priority Data
2006543021.06.2006FI
Publication Language English (EN)
Filing Language English (EN)
Designated States
Title
(EN) NORMALIZING SPECTROSCOPY DATA WITH MULTIPLE INTERNAL STANDARDS
(FR) Normalisation de données de spectroscopie avec plusieurs étalons internes
Abstract
(EN)
Normalization of spectra, comprising: preparing (1-2) experiment runs; processing (1-4) them in an LC/MS spectrometer to obtain a spectrum for each experiment run; internally representing (1-10) each spectrum as mass/charge (m/z) versus retention time (rt); performing a peak detection (1-12) of each spectrum; internally aligning (1-14) the detected peaks; and normalizing (1-18) the spectra, which comprises modelling variation of Yij, denoted δYij, as a function of variability of Ω, denoted f(δΩ). δ denotes variability of a quantity, (the quantity's deviation from an average value of the quantity over the sample runs); X = Xij = intensity matrix for ail peaks, mapped to Y via a first transformation function / such that Y = f1(X); Z = Zij = intensity matrix for internal standard peaks (IS1 - IS4), mapped to Ω via a second transformation function t such that Ω = f1(Z). i denotes peaks: i → {m/z, rt} and i = 1... N; and j denotes experiment runs.
(FR)
L'invention concerne la normalisation d'un spectre, qui comprend les étapes qui consistent à: préparer (1 - 2) des essais expérimentaux; les traiter (1 - 4) dans un spectromètre LC/MS afin d'obtenir un spectre pour chaque essai expérimental; effectuer une représentation interne (1-10) de chaque spectre du rapport masse/charge (m/z) en fonction du temps de rétention (rt); réaliser une détection des pics (1-12) de chaque spectre; effectuer un alignement interne (1-14) des pics détectés et effectuer une normalisation (1-18) du spectre, qui comprend la modélisation des variations de Yij, notées SYij, en fonction de la variabilité de Ω, notée f(SΩ). δ représente la variabilité d'une grandeur, (la déviation de la grandeur par rapport à la valeur moyenne de la grandeur sur un lot d'échantillons); X = Xij = la matrice d'intensité de tous les pics, affichés en fonction de Y via une première fonction de transformation de telle sorte que Y = f1(X); Z = Zij = la matrice d'intensité des pics des étalons internes (IS1 - IS4) affichés en fonction de Ω via une deuxième fonction de transformation t de telle sorte que Ω = f1(Z). i représente des pics: i → {m/z, rt}, i = 1... N et j représente le nombre d'expériences d'un lot.
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