Formation Of Oxidation Products Research Articles

Fat Oxidation of Fatty Fish vs. Meat Meal Diets Under in vitro Standardized Semi-Dynamic Gastric Digestion.

Meat and fish are introduced into the diet as a source of protein, but these muscle foods present different fatty acid (FA) compositions and different lipid stabilities. Fatty fish is expected to oxidize due to its higher content of polyunsaturated FA (PUFA), whereas the higher heme-Fe content of red meat will also affect lipid stability. Combining other food ingredients within a meal also influences lipid oxidation, which will not stop after meals intake. This is due to the acidic environment of the stomach together with the presence of metallic ions, a process that is scarcely understood. The goal of this study was to evaluate the oxidation of fatty fish vs. meat meal diets under in vitro standardized semi-dynamic gastric conditions and FA release from the stomach to the duodenum. Meal diets composed by 25% beef meal (BM) or fatty fish meal (FM), 25% fried potatoes, and 50% sugar soft drink were prepared. Proximate composition, FA and amino acid profiles, and meals quality indices were evaluated. Their differences in composition led to different total gastric digestion time of 242.74 (BM) and 175.20 (FM) minutes. Using the INFOGEST semi-dynamic gastric model, 4 gastric emptying (GE) were simulated in both meals. In each GE, FA profile and lipid oxidation products (LOPs) formation were assessed. As a result, more than 50% FA release to the duodenum occurred in GE1, whose percentage decreased with the time of digestion. FM exhibited the highest LOPs formation, which corroborates the high peroxidizability index measured for this meal diet. Higher LOPs formation occurred in the later GEs, which released less FA. This suggests that higher times of residence in the stomach increase FA oxidation. This study shows a higher formation of LOPs during digestion of FM using a whole meal approach. These results relate to its richness in PUFAs compared to BM. Despite higher LOPs formation, FM digests that reached duodenum still contain higher content of unoxidized PUFAs compared with BM and a desirable ω3/ω6 PUFAs ratio of ~0.43. LOPs formation in PUFA-rich meals could be reduced if those meals have a low caloric value, avoiding large times of residence in the stomach and consequently high levels of oxidation.

Oxidation of Pear Seed Oil During Storage

The effects of storage on the oxidative deterioration of crude Pear Seeds Oil (PSO), obtained by soxhlet extraction, were studied. Oxidation was monitored after 6 months via several analytical techniques: peroxide value, iodine value, free fatty acids, Fourier-transform infrared spectroscopy (FTIR), and Gas chromatography–mass spectrometry (GC-MS). The slow detorioration of the oil was an indication that oxidation was strongly dependent on temperature, oxygen availability and the presence of Cu2+. The mass spectra from the GC-MS results reveal the formation of secondary oxidation products, thereby denoting a transformation of primary hydroxyperoxides. This assertion is further strengthen based on the increasing value of the total Saturated Fatty Acids (SFA) from 26.09 to 29.44 % and a corresponding decrease for Unsaturated Fatty Acid (UFA) from 71.28 to 68.80 %. Other physicochemical analysis, shows that an average Iodine value recorded a reduction from 40.377 to 39.193 at a rate of 2.9 %, free fatty acid also recorded an increase at 15.18 %. Furthermore, the acid value also recorded a 2.60 % reduction. An increase in the peroxide value from 6.243 to 7.452 at a rate of 16.22 %, is a confirmation of possible formation of secondary oxidation products as revealed by the GC-MS mass spectra. Therefore the need to pay close attention during production, transportation as well as the presence of possible Cu2+ is key to addressing slow oxidation that is capable of impairing the quality of the oil.

Effect of NO2 on nocturnal chemistry of isoprene: Gaseous oxygenated products and secondary organic aerosol formation

As one of the most abundant non-methane hydrocarbon in the atmosphere, isoprene has attracted lots of attention on its oxidation processes and environmental effects. However, less is known about the nocturnal chemistry of isoprene with multiple oxidants coexisting in the atmosphere. Besides, though highly oxygenated molecules (HOMs) have recently been recognized to contribute to secondary organic aerosol (SOA) formation, the specific contribution of measured HOMs on SOA formation in isoprene oxidation has not been well established. In this study, the oxidation of isoprene was simulated under dark and various NO2/O3 conditions. Plenty of oxidation products were identified by combining two state-of-the-art time-of-flight mass spectrometers, and more species with high C and N numbers and low volatilities were detected under high NO2 conditions. The nocturnal oxidation of isoprene was found to be governed by synergic effects of multiple oxidants, including O3, NO3•, and •OH at the same time, and the oxidation proportions changed with NO2. NO2 promoted the formation of most N-containing products especially N2 products, because of the decisive role of NO3• on their formation. Nevertheless, some products such as C5H10O3–5, C5H11NO6, and C10H16N2O10,11 showed a better correlation with HO2NO2 rather than NO2/O3, indicating the importance of HO2• chemistry on the oxidation products formation. Though the concentration of measured oxygenated products was dominated by volatile and semi-volatile organic compounds, the low- and extremely low-volatile organic compounds contributed over 97 % to the SOA formation potential. However, challenges still exist in accurately simulating SOA formation from the measured oxygenated molecules to match the measurement, and further comprehensive characterization of oxidation products in both gas and aerosol phases at the molecular level is needed.

Preparation and characterization of lipophilic antioxidative peptides derived from mung bean protein

This study aimed to prepare and characterize antioxidative hydrolysate and its lipophilic peptides derived from mung bean protein. Our results indicated that the hydrolysate prepared with 120 min hydrolysis (MPH) possessed superb DPPH, ABTS radical scavenging activity and metal ion-chelating activity with IC50 values of 11.19 ± 0.02, 18.06 ± 0.18 and 3.78 ± 0.59 µg/mL, respectively. MPH could also effectively retard lipid oxidation for oil-in-water emulsion (up to 50%) and linoleic acid (up to 94%), as well as for bulk oil. Interestingly, the lipophilic peptide fraction (MPHP) extracted from MPH could suppress the formation of primary (up to 50%) and secondary oxidation products (up to 90%) in bulk oil. Ten lipophilic peptides identified from MPHP using LC-MS/MS possessed high amounts of hydrophobic amino acids and histidine, which might favor peptides interacting and/or forming hydrogen bonds with lipid radicals. These findings provide a new perspective for lipophilic peptides in fortifying lipids as natural antioxidants.

Heterogeneous Reactions of α-Pinene on Mineral Surfaces: Formation of Organonitrates and α-Pinene Oxidation Products.

Organonitrates (ON) are important components of secondary organic aerosols (SOAs). α-Pinene (C10H16), the most abundant monoterpene in the troposphere, is a precursor for the formation of several of these compounds. ON from α-pinene can be produced in the gas phase via photochemical processes and/or following reactions with oxidizers including hydroxyl radical and ozone. Gas-phase nitrogen oxides (NO2, NO3) are N sources for ON formation. Although gas-phase reactions of α-pinene that yield ON are fairly well understood, little is known about their formation through heterogeneous and multiphase pathways. In the current study, surface reactions of α-pinene with nitrogen oxides on hematite (α-Fe2O3) and kaolinite (SiO2Al2O3(OH)4) surfaces, common components of mineral dust, have been investigated. α-Pinene oxidizes upon adsorption on kaolinite, forming pinonaldehyde, which then dimerizes on the surface. Furthermore, α-pinene is shown to react with adsorbed nitrate species on these mineral surfaces producing multiple ON and other oxidation products. Additionally, gas-phase oxidation products of α-pinene on mineral surfaces are shown to more strongly adsorb on the surface compared to α-pinene. Overall, this study reveals the complexity of reactions of prevalent organic compounds such as α-pinene with adsorbed nitrate and nitrogen dioxide, revealing new heterogeneous reaction pathways for SOA formation that is mineralogy specific.

Impact of photosensitizers and light wavelength on photooxidation of phytosterols in soymilk emulsions

The impact of photosensitizer and wavelength on photooxidation of phytosterols (PS) in soymilk and the oxidative stability of lipid and protein was determined. The oxidation of lipid and the consumption of dissolved oxygen showed a close relationship with PS oxidation. Riboflavin (Rb) leads to extra oxidation of both lipid and protein, and chlorophyll (Chl) prefer to absorb to and change the structure of protein. The influence of Rb and Chl on PS degradation under different wavelengths of light in the range of 365–665 nm was measured. Original soymilk emulsion placed under UVA (365–375 nm) and violet (400–410 nm) light underwent the most PS deterioration, whereas riboflavin was responsible for oxidation around blue (465–475 nm) region and extra formation of 6β-OH sterols, and chlorophyll enriched emulsion was vulnerable under red (645–665 nm) light. The wavelength of light (UVA > violet > blue > green > red > yellow) showed a great different effect in oxidation of PS and formation of phytosterol oxidation products (POPs). The UVA, violet, blue and red light gives rise to the prior five kind oxides of phytosterol: 6α-OH, 7α-OH, 7β-OH, 5,6β-epoxy and 7-keto.

Regulation of lipid peroxidation in mitochondria by nitroglycerine

The mechanisms of lipid oxidation under the application of nitroglycerine (NG) were studied in isolated rat heart and liver mitochondria. Dose-dependent formation of diene conjugates (DC), leukotriene C4 (LTC4) and thromboxane B2 (TxB2) was shown. To disclose the mechanisms regulating lipid peroxidation in mitochondria, we studied the effect of NG application on the formation of prooxidants (H2O2 and free Fe2+), as well as xanthine oxidase and mtNOS activity as main sources of ROS and RNS. Based on the correlation dependences, we have found that DC, LTC4, and TxB2 formation was strongly dependent on hydroperoxide production and free divalent iron release in mitochondria. Also, DC formation exhibited the dependence on Ca2+ uptake in mitochondria. No dependence of lipid oxidation on xanthine oxidase activity was found. In heart, but not liver mitochondria, DC, LTC4, and TxB2 exhibited strong dependence on mtNOS activity, but were independent of nitrosothiols formation. This indicated that lipid oxidation was independent of direct protein nitrosylation caused by NG application. No dependence of lipid oxidation on mtNOS activity in liver was found, which agreed with much higher mtNOS activity in heart mitochondria, and suppression of mtNOS activity in liver mitochondria at high doses of NG. So, we came to the conclusion that under NG application ROS overproduction and free Fe2+ release promoted both enzymatic and non-enzymatic lipid oxidation in heart and liver mitochondria. Also, we hypothesized that RNS overproduction due to the elevated mtNOS activity in the heart could largely contribute to lipid peroxidation and promote much faster increase in the formation of lipid oxidation products in heart as compared to liver mitochondria, especially at high doses of NG. Obtained correlation dependences allowed us disclose free iron, hydroperoxide, and mtNOS activity as principal factors affecting lipid peroxidation in mitochondria under NG application.

STUDY OF THE OXIDATION KINETICS OF VEGETABLE OILS AT DIFFERENT TEMPERATURES

In this paper, oxidation was studied using the example of 4 types of vegetable oils: linseed, sunflower, corn and safflower. The kinetics of oxidation of vegetable oils at room temperature was studied. The peroxide value of sunflower, corn and flaxseed oils steadily increased during oil storage compared to safflower oil.The kinetics of oxidation of vegetable oils at different temperatures was also studied. Among the studied samples at 100 °C, for linseed, rapeseed and safflower, the acceleration of the growth of peroxide formation is significantly higher than for olive, corn and sunflower by 2-3 times.The growth rate of the peroxide value in sunflower, olive and corn oil increased significantly at temperatures above 1000C. According to the results of the study of the temperature dependence of the rate of oxidation of vegetable oils, it is recommended in the production process in order to achieve greater oxidative stability of oils, the temperature regime for linseed oil should not exceed 60 ° C, for sunflower oil - 80 ° C.With a further increase in temperature above the identified values, the rate of formation of secondary oxidation products increases, which reduce the taste of linseed oil.

Impact of Heating Temperature and Fatty Acid Type on the Formation of Lipid Oxidation Products During Thermal Processing.

Thermal treatment of lipids rich in fatty acids contributes to the formation of lipid oxidation products (LOPs), which have potentially harmful effects on human health. This study included soybean oil (SO), palm oil (PO), olive oil (OO), and lard oil (LO) as the research objects, with an aim to investigate the impact of heating temperature and fatty acid type on the generation of LOPs (α-dicarbonyl compounds, malondialdehyde (MDA), α,β-unsaturated aldehydes, and 16 volatile aldehydes). Results showed that LOPs increased significantly (p < 0.05) with the increase in temperature (100 ~ 200°C). Furthermore, the amount of 2,3-butanedione (159.53 μg/g), MDA (3.15 μg/g), 4-hydroxy-hexenal (3.03 μg/g), 2-butenal (292.18%), 2-pentenal (102.26%), hexanal (898.72%), and 2,4-heptadienal (E, E) (2182.05%) were more at 200°C in SO rich in polyunsaturated fatty acids (PUFAs) than other oils. Results from heat map analysis indicated that the 2, 4-heptadienal, and glyoxal related to the myristic acid of oil. Moreover, the MDA was in close association with PUFAs. Based on the effect of temperature and fatty acid type on the generation of LOPs, this study could serve as a control method to reduce harmful LOPs.

A STUDY OF THE KINETICS AND MECHANISM OF LIQUID-PHASE OXIDATION OF ETHYL¬BEN¬-ZENE IN THE PRESENCE OF COBALT-BASED POLYMER CATALYSTS WITH ACTIVE CENTERS TUNED TO HYDROCARBON SUBSTRATES

The focus of the present study is liquid-phase oxidation of alkylaromatic hydrocarbons, particularly that of ethylbenzene, in the presence of cobalt-based polymer complexes tuned to ethylbenzene and obtained based on cobalt salts and a copolymer of diethyl ether of phenylphosphonic acid with acrylic acid. The reaction was carried out without solvent at atmospheric pressure and 900C temperature in a glass temperature-controlled equipped reactor. Oxidation was carried out by bubbling gaseous oxygen through the reaction mass. It is shown that tuning leads to a significant increase in the rate of formation of oxidation products. The heterogeneous-homogeneous mechanism of the process, the formation of radicals on the surface with their subsequent release into the liquid volume and the formation of products based on the radical-chain mechanism have been established. We also studied the specificity of the complexʹs ability to tune to α-phenylethyl hydroperoxide in a way identical to its ability to tune to ethylbenzene. As a result of our study, α-phenylethyl hydroperoxide, methylphenylcarbinol and acetophenone were obtained

Design and preparation of multilayer TaC/HfC coating: Ablation behavior under oxyacetylene flame with different heat flux

The design of a new multilayer anti-ablation coating is inseparable from the performance assessment in multiple environments. This work investigates the effects of different ablation flux on the microstructure evolution and phase composition of multilayer TaC/HfC coating. The results show that the different temperature regions were generated on ablated coating surface, resulting in the formation of different oxidation products. At heat flux of 2.4 MW/m2, the formation of dense Hf-Ta-O solid solution phase tightly adhered on substrate. As heat flux increased to 4.2 MW/m2, a large amount of molten oxidation phase was produced in the central area, which caused secondary damage to the coating under the action of high-speed flame.

Removing imidacloprid, bisphenol-S and azithromycin by ferrate (Fe(VI)): efficiency, oxidation products, toxicity and kinetics

Emerging micro-pollutants (EMPs) have potential threats to human health and eco-environment. It is necessary to seek alternative treatment technologies when the existing processes have limitations to treat EMPs. This paper aimed to investigate the use of ferrate (Fe(VI)) to treat imidacloprid (IMP), bisphenol-S (BS) and azithromycin (AZM) by assessing the toxicity of the EPMs before and after Fe(VI) treatment, generating reaction kinetic rate constants and proposing degradation pathways and oxidation products. BS was readily removed at a lower Fe(VI) dose of 0.009 mM, while both IMP and AZM were not be effectively degraded at such a low Fe(VI) dose. The resulting toxicity of BS was reduced after Fe(VI) treatment, whereas that of IMP and AZM treated by Fe(VI) increased; this is due to changes in structure and property of EMPs and the formation of oxidation products (OPs), which induced either low or high toxicity. The pseudo-first-order reaction rates of IMP, BS, and AZM with Fe(VI) were derived as 0.071, 0.148, and 0.076 s−1 respectively, which are consistent with the trend of the EMPs’ removing by Fe(VI).

Effect of WC particles on the oxidative behavior of Ni3Al-based composites under high-temperature cycle testing

The cyclic oxidation of WC-Ni3Al composites with different WC content and Ni3Al alloy in air at 900 °C for 104 h was studied. WC-Ni3Al composite with a volume content of WC particles of 18% had a higher resistance to oxidation than that of Ni3Al alloy without tungsten carbide particles. In the oxidation process, the loose oxide scale is formed on Ni3Al alloy surface leading to degradation of surface oxide film. Cyclic oxidation results in a formation of continuous denser scale layer without delamination of product oxide layer on the surface of WC-Ni3Al composite with WC particles content of 18%. WC-Ni3Al composite with WC particles content of 31% has the lowest resistance to oxidation, which leads to an increase in the sample mass due to the formation of oxidation products.

Thermo-oxidative stability of asymmetric distigmasterol-modified acylglycerols as novel derivatives of plant sterols

The study investigated the thermo-oxidative stability of distigmasterol-modified acylglycerols as a new structured acylglycerols. Samples were heated at 60 and 180 °C for 8 h. Their percentage degradation and products formed during heating were compared with free stigmasterol and stigmasteryl esters. The remaining of stigmasterol and fatty acid parts, the formation of stigmasterol oxidation products and the composition of polar and non-polar fractions were analysed using chromatographic methods. The cytotoxicity and genotoxicity were determined with the use of an MTT test and a comet assay, respectively. The highest stability during heating was observed for 2,3-distigmasterylsuccinoyl-1-oleoyl-sn-glycerol (dStigS-OA) and the lowest for 2,3-distigmasterylcarbonoyl-1-oleoyl-sn-glycerol (dStigC-OA). Data showed that the formation of thermo-oxidative degradation products is affected by the temperature and chemical structure of lipids present in the molecule. The dStigMAs bonded by a succinate linker and products formed during their thermo-oxidation showed no cytotoxic or genotoxic activity to normal human cells.

Analytical characterization of erucamide degradants by mass spectrometry

Polyolefins use erucamide as one of their primary slip agents. The degradation of erucamide can occur during polymer processing and long-term storage, leading to the formation of numerous oxidation products. Erucamide degradation produces compounds that adversely affect the odor and color properties of polyolefins. The article describes the comprehensive characterization of erucamide degradation products formed in three different lots of low-density polyethylene (LDPE) using thermal desorption-gas chromatography mass spectrometry (TD-GC/MS) and liquid chromatography-high resolution mass spectrometry (LCHRMS) techniques. More than 20 volatile and non-volatile degradation compounds of erucamide were identified in LDPE. The structures of non-volatile degradants were predicted using both the molecular formula generated and MS/MS fragmentation data obtained by LCHRMS. The non-volatile and volatile degradation compounds formed in odorous LDPE resins were compared with that of the reference sample of LDPE having no odor. Further, the plausible mechanism of formation of volatile and non-volatile degradation compounds of erucamide is proposed.

Spontaneous Water Radical Cation Oxidation at Double Bonds in Microdroplets.

Spontaneous oxidation of compounds containing diverse X=Y moieties (e.g., sulfonamides, ketones, esters, sulfones) occurs readily in organic-solvent microdroplets. This surprising phenomenon is proposed to be driven by the generation of an intermediate species [M+H2O]+·: a covalent adduct of water radical cation (H2O +· ) with the reactant molecule (M). The adduct is observed in the positive ion mass spectrum while its formation in the interfacial region of the microdroplet (i.e., at the air-droplet interface) is indicated by the strong dependence of the oxidation product formation on the spray distance (which reflects the droplet size and consequently the surface-to-volume ratio) and the solvent composition. Importantly, based on the screening of a ca. 21,000-compound library and the detailed consideration of six functional groups, the formation of a molecular adduct with the water radical cation is a significant route to ionization in positive ion mode electrospray, where it is favored in those compounds with X=Y moieties which lack basic groups. A set of model monofunctional systems was studied and in one case, benzyl benzoate, evidence was found for oxidation driven by hydroxyl radical adduct formation followed by protonation in addition to the dominant water radical cation addition process. Significant implications of molecular ionization by water radical cations for oxidation processes in atmospheric aerosols, analytical mass spectrometry and small-scale synthesis are noted.

Mathematical modeling and kinetic behavior of Indian Umblachery cow butter and its nutritional degradation analysis under modified atmospheric packaging technique

AbstractMain objective of the study is to evaluate the effect of polyphenols enrichment, modified atmosphere packaging (CO2: 20%, N2: 75%, O2: 5%) and storage time on the shelf‐life solidity and nutritional degradation of butter from Indian native breed of Umblachery cow. The butter samples were incorporated and enriched with polyphenols and flavonoids from the seed coat extracts of Cajanus cajan (136.5 mg of gallic acid equivalents/g and 68.7 mg of quercetin equivalents/g) and butylated hydroxyl anisole (200 ppm) and the oxidative solidity and nutritional and flavor retention was evaluated without changing its organoleptic properties during 6 months of storage with and without MAP at 4, 15, and 25°C. SCECC significantly reduced the formation of oxidation products and the kinetics of shelf‐life of butter with predictive Arrhenius model was assessed in real time and accelerated according to temperature with the maximum activation energy of 5,309.2 J/mol for SCECC enriched and 3,191.4 J/mol for butylated hydroxyl anisole incorporated samples with modified atmosphere packaging at 4°C for peroxide value. The loss of polyphenols during storage was analyzed and it was 21–36% at 4°C and 31–55% at 25°C with and without modified atmosphere packaging at the end of sixth month. Organoleptic evaluations indicated that the samples treated with polyphenols combined with modified atmosphere packaging had lowermost lipid deterioration and exhibited high level of protective effects on nutritional degradation and recorded highest overall acceptability at 4°C and minimum level of sensorial behavior was observed at 25°C at the end of sixth month.Practical ApplicationsEnrichment of polyphenols with food emulsion can profitably influence their oxidative stability and the emulsions should sustain optimal quality and stability throughout the storage period. Lipid oxidation is the major deteriorative process with substantial commercial implications in terms of product cost. Due to the heavy demand for natural antioxidants, the polyphenols of seed coat extracts of Cajanus cajan have been used and correlated these results with enhancement of butter and increase its shelf life by modified atmospheric packaging. The activation energy and the rate constant of chemical reaction enabled the construction of kinetic models, which helped to estimate rate of changes in the butter sample. In order to estimate quality changes, we evaluated the polyphenolic loss, sensory features, and microbiological changes. The results of this study may deliver technical basis in the utilization of SCECC as a natural antioxidant with MAP to prevent lipid rancidification or nutritional loss in butter.

A NOVEL TECHNIQUE FOR ENHANCING THE HEALTH OF TRANSFORMER MINERAL OIL USING AI-BASED STRATEGY

The power system operational reliability depends on the proper functioning of transformers. The decreased quality of mineral oil deteriorates the insulation of the transformer results in the failure of the transformer. Thus, maintaining the quality of the mineral oil is a severe issue for power utilities. The major cause of mineral oil deterioration is the formation of oxidative products due to the over-temperature and overloading conditions. This research paper presents an artificial intelligence-based strategy for the reduction of oxidative products by regulating the temperature level accordingly. During the various critical operating conditions, the temperature sensor measures the temperature of mineral oil. The neural network is trained to recognise the various abnormal events according to increased temperature level.

Culture medium-dependent isoproterenol stability and its impact on DNA strand breaks formation and repair

In vitro mechanistic research is mostly performed without taking into consideration the potential influence of cell culture media and/or their supplements and therefore, interactions between compounds of interest and medium ingredients may be overlooked. Isoproterenol (isoprenaline) is a synthetic catecholamine used as sympathomimetic drug that stimulates β-adrenergic receptors and is widely used in biomedical research. Clinical studies have shown that isoproterenol is rapidly metabolized in the human body with a plasma half-life of about 2–5 min. However, despite its use in many in vitro and ex vivo studies, the stability of isoproterenol in cell culture media has not been characterized. Our results show a decrease of isoproterenol concentration in RPMI medium but high stability of the compound in TexMACS medium. The isoproterenol oxidation product isoprenochrome forms during treatment in both media. However, isoprenochrome formation is significantly lower in TexMACS medium. The effective level of isoproterenol and the formation of oxidation products might explain the discrepancies observed in isoproterenol-induced genotoxicity and cytotoxicity.

Understanding the Compositional Effects of SAFs on Combustion Intermediates

This work analyses, experimentally and numerically, the combustion behavior of three aviation fuels: a standard Jet A-1, a high aromatic content fuel, and an isoparaffinic Alcohol to Jet (ATJ) fuel. The goal is to demonstrate the ability of a chemical kinetic model to capture the chemistry underlying the combustion behavior of a wide range of jet fuels, starting from compositional information. Real fuels containing up to hundreds of components are modeled as surrogates containing less than 10 components, which represent the chemical functionalities of the real fuel. By using an in-house numerical optimizer, the fuel components and their relative quantities are selected, and a semi-detailed kinetic model (containing about 450 species) is used to simulate the formation of the main oxidation products and reaction intermediates. Calculations are compared with species profiles measured in a laminar flow reactor to validate the model and provide insights into the reactivity of the fuels. Finally, starting from the results, general observations on the strengths and limits of the approach are provided, highlighting areas where further investigations are required.