Ultra High Performance Liquid Chromatography with Quadrupole Time-of-Flight Mass Spectrometry and Fisher Ratio Analysis for Discovery-Based Analysis
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
The ability to discover minute differences between samples or sample classes for ultrahigh performance liquid chromatography coupled to quadrupole time-of-flight mass spectrometry (UHPLC-QTOF) can be a challenging endeavor especially when these differences are not known a priori. Indeed a typical UHPLC-QTOF analysis time of ~15 minutes can generate over 4 gigabytes of information for a single sample. Implementation of chemometrics such as Fisher ratio (F-ratio) analysis will allow the analyst to quickly and precise probe the chemical differences between different samples or sample classes. F-ratio analysis can be used to find sample or sample class distinguishing compounds reducing the 5 gigabytes of information into a simple, yet informative hit list. Moreover through combinatorial rearrangement, it is possible to determine a F-ratio threshold to separate the real and non-real hits. The F-ratio software presented herein is a semi-automated algorithm that processes the raw, exported .csv files from the SCIEX 500R QTOF in as little as 30 seconds. While further research is needed to modify and perfect the software to deal with high resolution mass spectra precise to 0.0001 Daltons, the current software, precise to 0.1 Da, is able to find significant chemical differences despite some of them being at extremely low concentrations nearing the limit of detection.
- Research Organization:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE National Nuclear Security Administration (NNSA)
- DOE Contract Number:
- 89233218CNA000001
- OSTI ID:
- 1648054
- Report Number(s):
- LA-UR-20-26249
- Country of Publication:
- United States
- Language:
- English
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