Molecular Structure Identification in Multicomponent Mixtures

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Solution Overview

Problem

Conventional methods for analyzing petroleum at a molecular level face challenges in identifying the chemical structure of each hydrocarbon molecule with accuracy and reproducibility, leading to instability in petroleum refinery operations due to the reliance on probability-based approaches.

Innovation Solution

A deterministic method using mass spectrometry, collision-induced dissociation, and the JACD system to identify molecular structures and abundance, ensuring consistent results by determining core structures and assigning side chains and cross-links with high accuracy.

Engineering Contradictions & Design Principles

VSEngineering Contradiction Analysis

1Measurement precision

If a probability-based approach is used to construct molecular structure from mass spectrometry data, then molecular structure identification can be performed, but the results lack constancy and reproducibility

Engineering Contradiction:

Improvemolecular structure identification accuracyVSAvoidoperation stability

Core Design Contradiction:

Measurement precisionVSReliability

Solution Approach 1:

The patent replaces the probability-based information processing system with a deterministic system based on physical laws of mass spectrometry. By using fixed rules for peak assignment, core structure determination, and side chain identification based on mass-to-charge ratios and fragmentation patterns, the method eliminates statistical variability while maintaining molecular structure identification capability.

Inventive Principle:

Principle #28Mechanics substitution (Replace mechanical system)

Solution Approach 2:

The patent changes the fundamental parameter of the construction approach from probabilistic to deterministic. By establishing fixed relationships between mass spectrometry parameters (m/z ratios, intensity patterns) and molecular structure parameters (core types, side chain configurations), the method achieves both accuracy and reproducibility without relying on probability theory.

Inventive Principle:

Principle #35Parameter changes

2Productivity

If conventional holistic analysis methods are used for petroleum, then operational performance can be maintained, but efficiency improvement is limited and cannot adapt to diversified crude oil types

Engineering Contradiction:

Improveoperational efficiencyVSAvoidadaptability to diversified crude oil

Core Design Contradiction:

ProductivityVSAdaptability or versatility

Solution Approach 1:

The patent segments petroleum analysis from holistic physical property measurement into individual molecular-level analysis. By identifying and quantifying specific hydrocarbon components (paraffins, naphthenes, aromatics, asphaltenes) through mass spectrometry, the method enables targeted analysis that adapts to different crude oil compositions while improving operational efficiency through precise molecular understanding.

Inventive Principle:

Principle #1Segmentation

Solution Approach 2:

The patent introduces molecular structure identification as an intermediary between crude oil composition and operational performance. By establishing the molecular composition profile as an intermediate parameter, the system can adapt to diversified crude oil types and translate molecular characteristics into optimized operational conditions for refinery equipment.

Inventive Principle:

Principle #24Intermediary (Mediator)

Applied Scientific Principles

This section explains which scientific principles are used to turn an abstract innovation direction into a practical engineering solution.

Function Achieved in This Case

This approach allows for reliable identification of molecular structures and physical properties, enhancing operational stability and efficiency in petroleum refineries by providing accurate data for setting optimal operating conditions.

Implementation Method 1

a technology of measuring molecular weight with high accuracy by using a mass spectrometer according to a Fourier transform ion cyclotron resonance system as a high resolution mass spectrometer

Methodology Applied

Scientific EffectMass spectrometry:

Implementation Method 2

molecules forming petroleum are allowed to collide with argon or the like to cut cross-linked parts in the molecule to be decomposed into core parts forming the molecule

Methodology Applied

Scientific EffectCollision induced dissociation:

Data Source

PatentUS11275053B2Method and program for approximately identifying molecular structure of multicomponent mixture

Publication Date: 2022.03.15 ENEOS CORP

AI summary

A method identifies the molecular structure of each component in a multicomponent mixture. The method includes (1) subjecting the multicomponent mixture to mass spectrometry to identify the formula of a molecule attributed to each obtained peak, and to identify abundance of the molecule; (2) subjecting the multicomponent mixture to collision induced dissociation; (3) performing mass spectrometry on each fragment ion generated via the collision induced dissociation in (2) to identify the core structure forming each fragment ion and abundance thereof; (4) dividing the molecules attributed to each peak in (1) into “classes” based on “a type and number of heteroatoms, and a DBE value”, and on all the molecules belonging to each “class”, estimating the existence state and abundance thereof; and (5) determining the core structure forming each molecule, for which the existence state is estimated in (4), and determining and assigning a side chain and a cross-link thereto.