Functionalized Calibrant Compositions for Wider IM-MS CCS and m/z Range
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Solution Overview
Problem
Current calibrants for ion mobility-mass spectrometry (IM-MS) exhibit a limited range in collisional cross section (CCS) and mass-to-charge ratio (m/z) dimensions with significant dispersity in CCS, restricting their ability to accurately separate molecules based on size and shape.
Innovation Solution
Development of calibrant compositions with multifunctional cores and dendrimers functionalized with alcohol or amine groups, which undergo esterification or amidation reactions to produce compounds with expanded CCS and m/z ranges, capable of functioning in both positive and negative ion modes and exhibiting long shelf-life.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Quantity of substance
If traditional calibrants are used for IM-MS, then the calibration process is simple, but the range of CCS and m/z values is limited and dispersity in CCS is significant
Solution Approach 1:
The calibrant composition is segmented into multiple discrete calibrant compounds, each with specific CCS and m/z values. This segmentation allows coverage of a broader range while maintaining narrow peak widths for precise measurement. The composition includes calibrants with systematically varied structures (different chain lengths, functional groups) to provide distributed calibration points across the CCS and m/z dimensions.
Solution Approach 2:
The patent creates a composite calibrant composition by combining multiple calibrant compounds with different properties. This composite approach allows the system to achieve both wide range coverage and high precision simultaneously, as each component contributes specific CCS and m/z values while the overall composition provides comprehensive calibration capability across multiple dimensions.
2Measurement precision
If calibrants with wider CCS and m/z ranges are developed, then separation precision is improved, but the complexity of calibrant composition increases
Solution Approach 1:
The patent systematically varies key parameters of calibrant compounds (molecular weight, functional groups, chain lengths, core structures) to generate a series of calibrants with predictable CCS and m/z values. This parameter-based design approach allows expansion of the calibration range while maintaining compositional simplicity through systematic variation rather than arbitrary complexity.
Solution Approach 2:
The calibrant composition is designed to be universally applicable across different IM-MS instruments and analytical conditions. The multifunctional cores and varied peripheral groups enable the same calibrant composition to provide calibration across wide CCS and m/z ranges while maintaining compatibility with different ionization modes and instrument configurations.
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
The new calibrants provide a wider range of CCS and m/z values, more than doubling the existing range, with minimal dispersity in CCS, enabling more precise separation and analysis of molecules in IM-MS systems, and are compatible with various analytical instruments.
Implementation Method 1
The application of a static uniform electric field then propels these ions in the direction of the applied field.
Implementation Method 2
Ion mobility spectrometry (IMS) is capable of separating molecules that may have the same mass to charge ratio (m/z) but different conformational arrangements
Implementation Method 3
The time taken for an ion to drift through the tube is related to its rotationally averaged cross-sectional area—that is, the area covered by a particle, or more simply its collision cross-section (CCS). Compact structures travel faster than more elongated (extended) ions, due to fewer interactions with the drift gas.
Implementation Method 4
Development of calibrant compositions with multifunctional cores and dendrimers functionalized with alcohol or amine groups, which undergo esterification or amidation reactions to produce compounds with expanded CCS and m/z ranges
Implementation Method 5
Development of calibrant compositions with multifunctional cores and dendrimers functionalized with alcohol or amine groups, which undergo esterification or amidation reactions to produce compounds with expanded CCS and m/z ranges
Data Source
AI summary
Calibrants and methods of making the same include using mixtures of multifunctional core compounds or multifunctional dendrimers that are functionalized to yield a set of discrete compounds which cover a range of collisional cross sections (CCSs) for calibrating ion mobility and variation in molecular weight to calibrate the mass to charge (m/z) measurements of mass spectrometry, as well as for calibrating tandem instruments that measure both dimensions. Methods of using the calibrants are also disclosed, such as in mass spectrometry.