Multivariate versus machine learning-based classification of rapid evaporative Ionisation mass spectrometry spectra towards industry based large-scale fish speciation

Graeve, Marilyn De; Birse, Nicholas; Hong, Yunhe; Elliott, Christopher T.; Hemeryck, Lieselot; Vanhaecke, Lynn

doi:10.1016/j.foodchem.2022.134632

Cited by 15 publications

(15 citation statements)

References 24 publications

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“…By comparing the resulting fingerprint with a database of known samples, chemometric techniques enable swift categorization. 16,33,34 To ensure reliable and representative data, four sets of stable signal data were selected for analysis after each sample was subjected to eight technical repeats. Therefore, a total of 48 distinct fingerprints were obtained for further investigation and comparison.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…14,15 Mass spectrometry-based approaches, in particular, offer unique advantages in determining fish freshness, geographic origin, and species classification compared to other technologies like chromatography. 16 One such technique is rapid evaporative ionization mass spectrometry (REIMS), which is an ambient pressure ionization technique that generates aerosols and provides molecular phenotype information through the heating of the sample at specific points. 17 REIMS does not require sample preparation or processing and can directly analyze samples, saving significant time.…”

Section: ■ Introductionmentioning

confidence: 99%

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Evaluation of Lipid Oxidation Characteristics in Salmon after Simulation of Cold Chain Interruption Using Rapid Evaporation Ionization Mass Spectrometry

Yin,

Wang,

et al. 2024

J. Agric. Food Chem.

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Temperature fluctuations occurring during the cold chain logistics of salmon contribute to lipid oxidation. This study aimed to simulate cold chain interruption through freeze−thaw operations and evaluate the lipidomics data from salmon samples subjected to different numbers of freeze−thaw cycles by using rapid evaporative ionization mass spectrometry (REIMS) combined with an intelligent surgical knife (iKnife). The results indicated significant differences in the relative abundance of characteristic ions among the samples (p < 0.05). A total of 34 ions with variable importance for the projection values ≥1 were identified as potential biomarkers, including m/z 719.4233The degree of lipid oxidation was found to be associated with the number of freeze−thaw cycles, exhibiting the most significant alterations in the relative abundance of lipid ions in the 8T samples. Additionally, sensory evaluation by the CIE-L*a*b* method and volatile analysis by headspace solid-phase microextraction gas chromatography−mass spectrometry demonstrated significant differences (p < 0.05) in color and odor among the salmon samples, with a correlation to the number of freeze−thaw cycles. The primary compounds responsible for alterations in salmon odor were aldehydes with lower odor thresholds. In summary, the iKnife-REIMS method accurately differentiated salmon muscle tissues based on varying levels of lipid oxidation, thus expanding the application of REIMS.

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Section: ■ Results and Discussionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

Evaluation of Lipid Oxidation Characteristics in Salmon after Simulation of Cold Chain Interruption Using Rapid Evaporation Ionization Mass Spectrometry

Yin,

Wang,

et al. 2024

J. Agric. Food Chem.

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“…Machine learning methods used in the field of analytical chemistry field have shown outstanding capabilities in dealing with complicated relationships among various samples, removing the requirement for data pretreatment, and enabling faster analytical results. , In this study, machine learning methods were used to reveal and distinguish the lipidomic characteristics of different daily cooking processes. Chemometric model building, validation, and real-time recognition of various samples were performed using the multivariate statistical software package LiveID (Waters Co., Ltd., Milford, MA).…”

Section: Methodsmentioning

confidence: 99%

New Insights into Phospholipid Profile Alteration of Bigeye Tuna (Thunnus obesus) during Daily Cooking Processes Using Rapid Evaporative Ionization Mass Spectrometry

Song

Guo

et al. 2023

J. Agric. Food Chem.

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Bigeye tuna (BET, Thunnus obesus) is one of the most nutritious and luxurious cosmopolitan fish. The cooked BET products are capturing the interests of consumers by enhancing flavor and ensuring microbiological safety; however, the lipidomic fingerprints during daily cooking processes have not been investigated. In this work, lipid phenotypic data variation in BET during air-frying, roasting, and boiling was studied comprehensively using iKnife rapid evaporative ionization mass spectrometry (REIMS). The outstanding lipid ions mainly including fatty acids (FAs) and phospholipids (PLs) were identified structurally. It was demonstrated that the rates of heat transfer and lipid oxidation in air-fried BET were slower than those in roasted and boiled BET by elucidating the lipid oxidation and PL hydrolysis mechanism. Furthermore, multivariate REIMS data analysis (e.g., discriminant analysis, support vector machine, neutral network, and machine learning models) was used to characterize the lipid profile change in different cooked BET samples, among which FA C22:6 , PL 18:3/22:6 , PL 18:1/22:6 , and others were the salient contributing features for determining the cooked BET samples. These results may provide a potential strategy for a healthy diet by controlling and improving functional food quality in daily cooking.

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“…REIMS was pioneered in 2010 by Balog et al. (2010) and has since been useful in the identification of meat products (Balog et al., 2016), offal's in minced beef (Black et al., 2019), and for real time metabolic processing to detect fish fraud (Black et al., 2017; De Graeve et al., 2022).…”

Section: Future Perspectivesmentioning

confidence: 99%

“…The value of AMS is the ability to rapidly test representative sample sizes-for example, the use of the rapid evaporative ionization mass spectrometry (REIMS) system would enable the rapid thermal evaporation of very large numbers of sample points from a bulk product into a mass spectrometer. REIMS was pioneered in 2010 by Balog et al (2010) and has since been useful in the identification of meat products (Balog et al, 2016), offal's in minced beef (Black et al, 2019), and for real time metabolic processing to detect fish fraud (Black et al, 2017;De Graeve et al, 2022).…”

Section: Future Perspectivesmentioning

confidence: 99%

Food allergen analysis: A review of current gaps and the potential to fill them by matrix‐assisted laser desorption/ionization

Birse,

Burns,

Walker

et al. 2023

Comp Rev Food Sci Food Safe

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Food allergy remains a public health, business, and regulatory challenge. Risk analysis (RA) and risk management (RM) of food allergens are of great importance and analysis for food allergens is necessary for both. The current workhorse techniques for allergen analysis (enzyme linked immunosorbent assay [ELISA] and real‐time polymerase chain reaction) exhibit recognized challenges including variable and antibody specific responses and detection of species DNA rather than allergen protein, respectively. Liquid chromatography–tandem mass spectrometry (LC–MS/MS) enables protein identification, with potential for multiplex analysis and traceability to the System of International units (SI), aiding global measurement standardization. In this review, recent literature has been systematically reviewed to assess progress in LC–MS/MS and define the potential and benefits of matrix‐assisted laser desorption/ionization–time‐of‐flight MS (MALDI–ToF‐MS) technology for allergen analysis. MALDI–ToF‐MS of initially intact protein is already applied to verify in silico‐derived peptide sequences for LC–MS/MS analysis. We describe the origins of MALDI and its future perspectives, including affinity bead‐assisted assays coupled to MALDI. Based on the proliferation of reliable and reproducible MALDI‐based clinical applications, the technique should emulate the detection capability (sensitivity) of established allergen detection techniques, whilst reducing technical support and having equivalent multiplexing potential to competing techniques, for example, LC–MS/MS and ELISA. Although unlikely to offer inherent SI traceability, MALDI‐based allergen analysis will complement existing MS approaches for allergens. Affinity bead‐MALDI appears capable of higher throughput at lower cost per sample than almost any existing technique, enabling repeated sub‐sampling as a way to reduce representative sampling issues.

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Multivariate versus machine learning-based classification of rapid evaporative Ionisation mass spectrometry spectra towards industry based large-scale fish speciation

Cited by 15 publications

References 24 publications

Evaluation of Lipid Oxidation Characteristics in Salmon after Simulation of Cold Chain Interruption Using Rapid Evaporation Ionization Mass Spectrometry

Evaluation of Lipid Oxidation Characteristics in Salmon after Simulation of Cold Chain Interruption Using Rapid Evaporation Ionization Mass Spectrometry

New Insights into Phospholipid Profile Alteration of Bigeye Tuna (Thunnus obesus) during Daily Cooking Processes Using Rapid Evaporative Ionization Mass Spectrometry

Food allergen analysis: A review of current gaps and the potential to fill them by matrix‐assisted laser desorption/ionization

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