Automated software was developed to analyze the molecular formula of organic molecules and peptides based on high-resolution MS/MS spectroscopic data. The software was validated with 96 compounds including a few small peptides in the mass range of 138–1569 Da containing the elements carbon, hydrogen, nitrogen and oxygen. A Micromass Waters Q-TOF Ultima Global mass spectrometer was used to measure the molecular masses of precursor and fragment ions. Our software assigned correct molecular formulas for 91 compounds, incorrect molecular formulas for 3 compounds, and no molecular formula for 2 compounds. The obtained 95% success rate indicates high reliability of the software. The mass accuracy of the precursor ion and the fragment ions, which is critical for the success of the analysis, was high, i.e. the accuracy and the precision of 850 data were 0.0012 Da and 0.0016 Da, respectively. For the precursor and fragment ions below 500 Da, 60% and 90% of the data showed accuracy within ≤0.001 Da and ≤0.002 Da, respectively. The precursor and fragment ions above 500 Da showed slightly lower accuracy, i.e. 40% and 70% of them showed accuracy within ≤0.001 Da and ≤0.002 Da, respectively. The molecular formulas of the precursor and the fragments were further used to analyze possible mass spectrometric fragmentation pathways, which would be a powerful tool in structural analysis and identification of small molecules. The method is valuable in the rapid screening and identification of small molecules such as the dereplication of natural products, characterization of drug metabolites, and identification of small peptide fragments in proteomics. The analysis was also extended to compounds that contain a chlorine or bromine atom.

In this study, tea (Camellia oleifera) seed oil was formulated into self-emulsifying oil formulations (SEOF) to enhance the aqueous dispersibility and intestinal retention to achieve higher bioavailability. Self-emulsifying tea seed oils were developed by using different concentrations of lecithin in combination with surfactant blends (Span^®80 and Tween^®80). The lecithin/surfactant systems were able to provide clear and stable liquid formulations. The SEOF were investigated for physicochemical properties including appearance, emulsion droplets size, PDI and zeta potential. The chemical compositions of tea seed oil and SEOF were compared using GC-MS techniques. In addition, the oil adsorption measurement on artificial membranes was performed using a Franz cell apparatus and colorimetric analysis. The microscopic structure of membranes was observed with scanning electron microscopy (SEM). After aqueous dilution with fed-state simulated gastric fluid (FeSSGF), the droplet size of all SEOF was close to 200 nm with low PDI values and the zeta potential was negative. GC-MS chromatograms revealed that the chemical compositions of SEOF were not significantly different from that of the original tea seed oil. The morphological study showed that only the SEOF could form film layers. The oil droplets were extracted both from membrane treated with tea seed oil and the SEOF in order to evaluate the chemical compositions by GC-MS.

Gymnemic acid (GA) is known as the antidiabetic phytoconstituent in Gymnema species, and is used for quality control and standardization of Gymnema products. In Thailand, a number of nutraceutical products of Gymnema inodorum (Lour.) Decne. (GI) are commercially available and this number is increasing. However, standardized GA content information and safety usage guidelines for GI have not been published. The aim of this study was to investigate the amount of GA constituent in GI leaves using mass spectrometry. Leaf samples were randomly collected in the Northern part of Thailand. Total GA was extracted using an ethanolic solution. The calculation of total GA was based on the detection of aglycone gymnemagenin using the liquid chromatography/electrospray ionization mass spectrometry with multiple reaction monitoring. The results showed that GI contained total GA content in range of 0.20-1.44 mg per one kilogram dry leaves.

Citric acid (CA) and sodium chloride (NaCl) are used in organically trimmed young aromatic coconuts to prevent microbial growth and browning. However, the use of high concentrations of these chemicals is considered a waste and may elicit allergic reactions in the operator. This study aimed to reduce the concentration of these two substances by using a combination of ozone-ultrafine bubbles (O₃UFBs). The trimmed young coconuts were dipped in 20% CA + 20% NaCl (commercial method; C₂₀N₂₀), 20% CA + 10% NaCl + O₃UFBs (C₂₀N₁₀-O₃UFBs), and 15% CA + 15% NaCl + O₃UFBs (C₁₅N₁₅-O₃UFBs) for one minute. All the coconuts were wrapped with PVC film and stored at 2–4 °C for 30 days and then transferred to storage at 8–10 °C for 7 days. The quality of the coconut water and coconut meat was evaluated. The whiteness, browning index, polyphenol oxidase (PPO) activity, and total phenolic content of coconut mesocarp were investigated. Titratable acidity and the total soluble solid content of coconut water were 0.038–0.095% and 6.65–7.40 °Brix, respectively, while that of the coconut meat was 0.044–0.104% and 8.00–9.80 °Brix, respectively. The mesocarp whiteness, browning index, disease score, fruit appearance, PPO activity, and total phenolic content did not differ among the treatments. C₂₀N₁₀-O₃UFBs and C₁₅N₁₅-O₃UFBs treatments also controlled microbial growth and the surface browning of the trimmed coconuts. In conclusion, the use of O₃UFBs decreased the concentration of CA and NaCl by at least 25% of the commercial method used for treating trimmed young coconuts.

Fragmentation of β-glucans secreted by the fungus Ophiocordyceps dipterigena BCC 2073 achieved by microfluidization was investigated. The degree of β-glucan fragmentation was evaluated based on the average number of chain scissions (α). The effects on the α value of experimental variables like solid concentration of the β-glucan suspension, interaction chamber pressure, and number of passes through the microfluidizer were examined. Kinetic studies were conducted using the relationships of the α and suspension viscosity values with the number of passes. Evidence indicated that α increases with the interaction chamber pressure and the number of passes, whereas the solid concentration shows the inverted effect. Kinetic data indicated that the fragmentation rate increases with β-glucan solid concentration and interaction chamber pressure. Furthermore, since β-glucan molecular weight is a key factor determining its biological activity, the effect of β-glucans of different molecular weights produced by fragmentation on tumor necrosis factor (TNF)-α-stimulating activity in THP-1 human macrophage cells was investigated. Evidence suggested that β-glucans have an immunostimulating effect on macrophage function, in the absence of cytotoxic effects. Indeed, β-glucans characterized by a range of molecular weights produced via microfluidization exhibited promise as immunostimulatory agents.