Mass Spectral Library Conversion via Elemental Composition Assignment
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Solution Overview
Problem
Current accurate mass spectral repositories are limited in chemical space coverage and are time-consuming to build, while existing tools for improving mass accuracy often overestimate fragmentations, and existing libraries lack high accuracy mass values, affecting the efficiency of unknown compound screening workflows.
Innovation Solution
A system and method that utilizes a processor to convert product ion mass spectra to higher accuracy spectra by assigning elemental compositions based on chemical structures, selecting the most accurate compositions, and converting peak masses, thereby enhancing mass accuracy and improving spectral library matching.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If automated re-calibration of accurate mass data is performed to improve quality, then mass accuracy is improved, but time consumption increases due to instrument time and chemical availability constraints
Solution Approach 1:
The patent performs preliminary computational assignment of elemental compositions to peaks based on chemical structure before actual mass measurement. By pre-calculating expected fragment masses and compositions from the molecular structure, the system prepares accurate reference data in advance, eliminating the need for time-consuming instrument re-calibration and chemical acquisition while maintaining high mass accuracy.
Solution Approach 2:
The patent creates theoretical copies of mass spectral data by computationally generating product ion spectra from chemical structures. Instead of physically measuring each compound on the instrument, the system generates accurate mass spectra in silico by calculating fragment masses based on elemental compositions derived from the molecular structure, thus avoiding instrument time consumption while producing accurate mass data.
2Adaptability or versatility
If theoretical MSn spectra are generated from compound structures to expand chemical space coverage, then chemical space coverage is improved, but fragment overestimation occurs
Solution Approach 1:
The patent changes the parameter of fragment selection by introducing scoring mechanisms that evaluate the likelihood of each predicted fragment. Instead of simply generating all possible fragments, the system assigns scores based on fragmentation rules, chemical structure characteristics, and mass accuracy matching, then selects only the highest-scoring fragments. This filters out false positives while maintaining broad chemical space coverage.
Solution Approach 2:
The patent implements feedback loops where predicted fragments are evaluated against multiple criteria including mass accuracy, fragmentation patterns, and chemical plausibility. The system uses scoring feedback to iteratively refine fragment selection, comparing predicted fragment masses with actual spectral data and adjusting fragment assignments based on how well they match observed patterns, thereby reducing overestimation while maintaining versatility.
3Productivity
If accurate mass spectral repositories are built to improve unknown screening efficiency, then screening efficiency is improved, but repository building becomes time-consuming and less feasible
Solution Approach 1:
The patent creates digital copies of accurate mass spectra through computational methods. By generating theoretical product ion spectra from chemical structures using automated elemental composition assignment and mass calculation, the system builds spectral repositories without physical instrument measurements. This makes repository construction feasible and scalable while maintaining the high screening efficiency that accurate mass data provides.
Solution Approach 2:
The patent enables spectral libraries to self-generate accurate mass data through automated computational processes. The system automatically assigns elemental compositions, calculates fragment masses, and generates product ion spectra without requiring manual instrument operation or chemical handling. This self-service capability makes repository building easy and feasible while preserving the productivity benefits of accurate mass spectral matching.
Data Source
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AI summary
At least one product ion mass spectrum produced by a tandem mass spectrometer is received. A chemical structure of a compound that corresponds to the at least one product ion mass spectrum is received. One or more elemental compositions are assigned to at least one peak in the at least one product ion spectrum based on the chemical structure using the processor. At least one elemental composition of the one or more assigned elemental compositions is selected for the at least one peak using the processor. The mass of the at least one peak is converted to the mass of the selected at least one elemental composition using the processor, producing a product ion mass spectrum with higher mass accuracy.