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Mass Spectrometry: Complex Analysis

Mass Spectrometry: Complex Analysis

Mass spectrometry is an important technique for the identification of pure compounds. However, it has some limitations for the analysis of complex mixtures, often due to excessive fragmentation making the spectrum too complicated to decipher. Mass spectrometry can be combined with suitable separation methods in sequence, forming hyphenated methods, which are useful in the analysis of complex mixtures.
GC–MS is a powerful hyphenated method commonly used in forensics and environmental...

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Updated: Mar 16, 2026

Profiling of Methyltransferases and Other S-adenosyl-L-homocysteine-binding Proteins by Capture Compound Mass Spectrometry CCMS

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Recent developments in software tools for high-throughput in vitro ADME support with high-resolution MS.

Anthony Paiva¹, Wilson Z Shou¹

¹Bristol-Myers Squibb, 5 Research Parkway, Wallingford, Connecticut 06492, USA.

|August 4, 2016

Summary

High-resolution mass spectrometry (HRMS) is increasingly used for in vitro ADME profiling. Software advancements improve data processing, metabolite identification, and data management for high-throughput bioanalysis.

Keywords:

HRMS high throughput in vitro ADME quan/qual soft spot identification (SSID)software

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Profiling of Methyltransferases and Other S-adenosyl-L-homocysteine-binding Proteins by Capture Compound Mass Spectrometry CCMS

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Area of Science:

Analytical Chemistry
Pharmacokinetics
Biotechnology

Background:

High-resolution mass spectrometry (HRMS) adoption is rapidly increasing for bioanalytical support in high-throughput in vitro ADME profiling.
Existing software tools effectively process quantitative HRMS bioanalysis data for ADME samples.

Purpose of the Study:

To highlight advancements in software and methodologies for HRMS-based bioanalysis.
To address challenges associated with large data files in HRMS analyses.

Main Methods:

Utilizing advanced software for quantitative HRMS bioanalysis data processing.
Employing new software for qualitative/quantitative (quan/qual) soft spot identification in metabolite ID workflows.
Implementing novel data acquisition, compression, transfer, archiving, and retrieval strategies.

Main Results:

Enhanced performance in processing quantitative HRMS bioanalysis data.
Improved quality and efficiency in structure elucidation for high-throughput metabolite identification.
Ongoing refinement of data handling techniques to manage large HRMS data files.

Conclusions:

HRMS is a powerful tool for in vitro ADME profiling, supported by sophisticated software.
Continuous development in software and data management is crucial for efficient HRMS bioanalysis.
These advancements facilitate high-throughput metabolite identification and structural elucidation.