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Computer-assisted structure identification

A compound and retention time technology, applied to measuring devices, instruments, discharge tubes, etc., can solve problems such as cost and time

Inactive Publication Date: 2014-03-19
PHILIP MORRIS PROD SA
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

However, due to the fact that this is very costly and time consuming, this method has only been performed for a limited number of compounds

Method used

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  • Computer-assisted structure identification
  • Computer-assisted structure identification
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Examples

Experimental program
Comparison scheme
Effect test

example 1

[0127] Models used for predictive analysis properties

[0128] Construct all QSPR models for the development of CASI under the same principle. Compounds of known structure are randomly divided into a training set (90 compounds in this example) and a test set (35 compounds in this example). In addition, in this example, 35 different compounds were used as the validation set. Without limitation, 50 to 500 compounds can be used for training. The different distributions of compounds between the collections can be selected for model building. The chemical structure expressed in a computer-readable format is prepared using software known in the prior art (in this case, Pipeline Pilot 8.0.1 (Accelrys Inc., San Diego, California, USA)). During preparation, use a predefined list to desalt from the structure of the compound, retain the largest fragments, deprotonate the main components and protonate the acid, standardize the charge of the functional group, increase hydrogen, and generat...

example 2

[0210] Instruments and analytical methods

[0211] Data generation

[0212] The LECO GC×GC-TOF system Pegasus IV was used for the experiment. The cigarette smoke collected on the glass fiber filter mat is extracted with an organic solution and enhanced with a mixture of several deuterated internal standards and retention time marker compounds. Immediately after the fluid-fluid separation using dichloromethane / water and the derived raw material extract, the cigarette smoke extract is analyzed by BSTFA / TMCS by injecting the extract in the cold head mode into the analysis system. The separation of the composite mixture is performed in a two-dimensional mode using a combination of non-polar / polar analytical columns for the first / second dimension chromatography. The helium as the carrier gas is maintained at a constant flow of 1.0 ml / min. A 30m DB-5ms analytical column with an inner diameter of 0.25 mm and a film thickness of 0.25 μm was used for the first dimension, and a DB-17ht o...

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Abstract

The invention relates to a method for analysing mass spectral data obtained from a sample in GC*GC (2-dimensional) mass spectrometry, comprising: (a) comparing mass spectral data of an analyte with mass spectral data of candidate compounds of known structure in a data library; (b) identifying a plurality of candidate compounds from the library based on similarities of mass spectral data; (c) predicting, for each candidate compound, a value of at least one analytical property using a quantitative model based on a plurality of molecular descriptors; and (d) calculating a match score for each candidate compound based on the value predicted in step (c) and a measured value of the analytical property for the analyte.

Description

Technical field [0001] The invention relates to an automatic computer-aided method for identifying compounds based on mass spectrum and chromatographic data obtained from samples. Specifically, the present invention relates to a method for identifying compounds using two-dimensional gas chromatography-mass spectrometry (GC×GC-MS), and a program for automatically interpreting mass spectra and chromatographic data obtained from the method. Background technique [0002] Mass spectrometry is an analytical tool that can be used to determine the molecular weight of chemical compounds and their fragments by detecting ionized compounds and fragments based on their mass-to-charge ratio (m / z). Molecular ions are generated by chemical compounds that induce a loss or increase in charge, for example, via electron emission, protonation, or deprotonation. Fragment ions are generated by collision-induced dissociation or energy-induced dissociation. The resulting data is usually expressed as a ...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): H01J49/00
CPCH01J49/0036G01N30/8693
Inventor A·克诺尔A·蒙赫M·施图贝尔P·巴斯比昔
Owner PHILIP MORRIS PROD SA
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