Mass Spectrometry Data Processing Device for Compound Identification
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Solution Overview
Problem
Current mass spectrometry data processing methods face challenges in accurately identifying target compounds due to the presence of adduct ions, neutral loss, and multimers, which result in multiple peaks on the mass spectrum, making it difficult to distinguish the target compound from other substances, especially in complex biological samples.
Innovation Solution
A mass spectrometry data processing device that stores theoretical masses of compounds and adduct ions, along with ionization conditions, allows users to input ionization conditions and search for compound and adduct ion combinations matching the measured mass-to-charge ratio, excluding irrelevant combinations and providing precise candidate compounds, and indicates whether an MSn spectrum is available in the library for further analysis.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Quantity of substance
If mass spectrometry is performed on complex biological samples, then comprehensive compound detection is achieved, but multiple adduct ions and neutral loss peaks make it difficult to identify target compounds
Solution Approach 1:
The patent segments the complex mass spectrum data by separating target compound peaks from adduct ions and neutral loss peaks through database matching. The system divides the identification process into: (1) detecting all peaks in the mass spectrum, (2) comparing against a database of expected adduct patterns and neutral loss values, (3) filtering out peaks identified as adducts or neutral losses, and (4) identifying target compounds from remaining peaks. This segmentation resolves the contradiction by maintaining comprehensive detection while improving identification accuracy through systematic data separation.
2Productivity
If library search is performed using mass-to-charge ratio, then compound identification is attempted, but multiple peaks from adducts and neutral losses reduce search accuracy
Solution Approach 1:
The patent applies preliminary action by pre-calculating and storing in a database the expected mass-to-charge ratios of adduct ions and neutral loss products for known compounds. Before performing library search on experimental data, the system prepares reference patterns of what adduct and neutral loss peaks should appear for each compound. During analysis, these pre-computed patterns are used to identify and exclude relevant peaks from the library search, thereby improving both efficiency (by focusing search on relevant peaks) and accuracy (by eliminating false candidates from adduct/neutral loss peaks).
Data Source
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AI summary
The compound list stored in identification information memory portion 27 is populated with theoretical masses associated with a variety of compounds, as well as information such as the type of matrix capable of detecting said compound, potential neutral loss, etc. The adduct ion list, meanwhile, is populated with theoretical masses associated with a variety of adduct ions, as well as other information such as types of matrices capable of producing adducts, etc. When a user specifies a peak on the mass spectrum for a compound search, compound candidate search portion 23 extracts combination candidates based on how well the measured m/z value of the specified peak matches the m/z value for combinations of compounds in the compound list and adduct ions in the adduct ion list, while the type of matrix used during measurement serves as a condition to narrow down the combinations. Display processing portion 26 displays a list of the search results. Also indicated is whether or not the library contains an MS/MS spectrum corresponding to a given compound.