Increasing the Robustness of SIFT-MS Volatilome Fingerprinting by Introducing Notional Analyte Concentrations

Abstract

Selected ion flow tube-mass spectrometry (SIFT-MS) is an analytical technique for volatile detection and quantification. SIFT-MS can be applied in a “white box” approach, measuring concentrations of target compounds, or as a “black box” fingerprinting technique, scanning all product ions during a full scan. Combining SIFT-MS full scan data acquired from multibatches or large-scale experiments remains problematic due to signal fluctuation over time. The standard approach of normalizing full scan data to the total signal intensity was insufficient. This study proposes a new approach to correct SIFT-MS fingerprinting data. In this concept, all of the product ions from a full scan are considered individual compounds for which notional concentrations can be calculated. Converting ion count rates into notional analyte concentrations accounts for any changes in the instrument parameters. The benefits of the proposed approach are demonstrated on three years of data from both multibatches and long-term experiments showing a significant reduction of system-induced fluctuations providing a better focus on the changes of interest.

Robust Automated SIFT-MS Quantitation of Volatile Compounds in Air Using a Multicomponent Gas Standard

“…Although this article has focused on quantitative analysis using commercial instruments, qualitative analysis using untargeted (i.e., full scan) SIFT-MS analysis combined with multivariate statistical analysis is gaining in popularity with a desire to apply in long-term studies. 56 Example applications include rapid classification of Moroccan Argan oils, 57 Mediterranean olive oils, 58 breath, 59,60 and recycled polymers. 12 The present authors are not qualified to advise on statistical methodologies but would encourage those utilizing SIFT-MS as a "fingerprinting" tool (or VOC pattern analyzer) to ensure that input data of sufficient quality are acquired and used in the model.…”

“…Although this article has focused on quantitative analysis using commercial instruments, qualitative analysis using untargeted (i.e., full scan) SIFT-MS analysis combined with multivariate statistical analysis is gaining in popularity with a desire to apply in long-term studies . Example applications include rapid classification of Moroccan Argan oils, Mediterranean olive oils, breath, , and recycled polymers .…”

Non-destructive egg breed separation using advanced VOC analytical techniques HSSE-GC-MS, PTR-TOF-MS, and SIFT-MS: Assessment of performance and systems’ complementarity

“…The raw signal intensities of the sample product ions were expressed in count rates (Hz) and were preprocessed following the approach of Benchennouf et al (2023) to remove any instrument variation. This resulted in adjusted concentrations of the product ions.…”

In Ovo Sexing of Chickens through VOCs: Assessment of System, Setup, and Day-to-Day Performance using HSSE-GC-MS, PTR-TOF-MS, and SIFT-MS

“…The raw signal intensities of the sample product ions were expressed in count rates (cps) and were averaged for the two sample cycles. Similarly to the PTR-TOF-MS data, the raw signal intensities were turned into notional analyte concentrations following the approach of Benchennouf et al (2023) to remove any instrument variation.…”