24 research outputs found

    Advances in structure elucidation of small molecules using mass spectrometry

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    The structural elucidation of small molecules using mass spectrometry plays an important role in modern life sciences and bioanalytical approaches. This review covers different soft and hard ionization techniques and figures of merit for modern mass spectrometers, such as mass resolving power, mass accuracy, isotopic abundance accuracy, accurate mass multiple-stage MS(n) capability, as well as hybrid mass spectrometric and orthogonal chromatographic approaches. The latter part discusses mass spectral data handling strategies, which includes background and noise subtraction, adduct formation and detection, charge state determination, accurate mass measurements, elemental composition determinations, and complex data-dependent setups with ion maps and ion trees. The importance of mass spectral library search algorithms for tandem mass spectra and multiple-stage MS(n) mass spectra as well as mass spectral tree libraries that combine multiple-stage mass spectra are outlined. The successive chapter discusses mass spectral fragmentation pathways, biotransformation reactions and drug metabolism studies, the mass spectral simulation and generation of in silico mass spectra, expert systems for mass spectral interpretation, and the use of computational chemistry to explain gas-phase phenomena. A single chapter discusses data handling for hyphenated approaches including mass spectral deconvolution for clean mass spectra, cheminformatics approaches and structure retention relationships, and retention index predictions for gas and liquid chromatography. The last section reviews the current state of electronic data sharing of mass spectra and discusses the importance of software development for the advancement of structure elucidation of small molecules

    Dimethyl fumarate in patients admitted to hospital with COVID-19 (RECOVERY): a randomised, controlled, open-label, platform trial

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    Dimethyl fumarate (DMF) inhibits inflammasome-mediated inflammation and has been proposed as a treatment for patients hospitalised with COVID-19. This randomised, controlled, open-label platform trial (Randomised Evaluation of COVID-19 Therapy [RECOVERY]), is assessing multiple treatments in patients hospitalised for COVID-19 (NCT04381936, ISRCTN50189673). In this assessment of DMF performed at 27 UK hospitals, adults were randomly allocated (1:1) to either usual standard of care alone or usual standard of care plus DMF. The primary outcome was clinical status on day 5 measured on a seven-point ordinal scale. Secondary outcomes were time to sustained improvement in clinical status, time to discharge, day 5 peripheral blood oxygenation, day 5 C-reactive protein, and improvement in day 10 clinical status. Between 2 March 2021 and 18 November 2021, 713 patients were enroled in the DMF evaluation, of whom 356 were randomly allocated to receive usual care plus DMF, and 357 to usual care alone. 95% of patients received corticosteroids as part of routine care. There was no evidence of a beneficial effect of DMF on clinical status at day 5 (common odds ratio of unfavourable outcome 1.12; 95% CI 0.86-1.47; p = 0.40). There was no significant effect of DMF on any secondary outcome

    Dimethyl fumarate in patients admitted to hospital with COVID-19 (RECOVERY): a randomised, controlled, open-label, platform trial

    Get PDF
    Dimethyl fumarate (DMF) inhibits inflammasome-mediated inflammation and has been proposed as a treatment for patients hospitalised with COVID-19. This randomised, controlled, open-label platform trial (Randomised Evaluation of COVID-19 Therapy [RECOVERY]), is assessing multiple treatments in patients hospitalised for COVID-19 (NCT04381936, ISRCTN50189673). In this assessment of DMF performed at 27 UK hospitals, adults were randomly allocated (1:1) to either usual standard of care alone or usual standard of care plus DMF. The primary outcome was clinical status on day 5 measured on a seven-point ordinal scale. Secondary outcomes were time to sustained improvement in clinical status, time to discharge, day 5 peripheral blood oxygenation, day 5 C-reactive protein, and improvement in day 10 clinical status. Between 2 March 2021 and 18 November 2021, 713 patients were enroled in the DMF evaluation, of whom 356 were randomly allocated to receive usual care plus DMF, and 357 to usual care alone. 95% of patients received corticosteroids as part of routine care. There was no evidence of a beneficial effect of DMF on clinical status at day 5 (common odds ratio of unfavourable outcome 1.12; 95% CI 0.86-1.47; p = 0.40). There was no significant effect of DMF on any secondary outcome

    Composition of matter and method of use for nitrogen fertilization

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    A method is provided for reducing ammonia volatilization loss from ammoniated fertilizers and urea-containing fertilizers which have been applied to the surface of the soil. The fertilizer is applied in the presence of a water soluble compound that (a) has a saturated solution pH between about 5.0 to about 8.0 and (b) in a hydrolyzing system with the soil and the fertilizer will form carbonates having a solubility above about 10-10 grams per liter. The amount of the water soluble compound is that which is sufficient to suppress the formation of hydroxyl ions that otherwise would be produced in the soil according to the reaction YCO3 +H2 O?Y(OH)2 +CO2with Y=calcium or magnesium.U

    Composition of matter and method of use for nitrogen fertilization

    No full text
    A method is provided for reducing ammonia volatilization loss from ammoniated fertilizers and urea-containing fertilizers which have been applied to the surface of the soil. The fertilizer is applied in the presence of a water soluble compound that (a) has a saturated solution pH between about 5.0 to about 8.0 and (b) in a hydrolyzing system with the soil and the fertilizer will form carbonates having a solubility above about 10-10 grams per liter. The amount of the water soluble compound is that which is sufficient to suppress the formation of hydroxyl ions that otherwise would be produced in the soil according to the reaction YCO3 +H2 O⇋Y(OH)2 +CO2with Y=calcium or magnesium.U

    Composition of matter and method of use for nitrogen fertilization

    No full text
    A method is provided for reducing ammonia volatilization loss from ammoniated fertilizers and urea-containing fertilizers which have been applied to the surface of the soil. The fertilizer is applied in the presence of a water soluble compound that (a) has a saturated solution pH between about 5.0 to about 8.0 and (b) in a hydrolyzing system with the soil and the fertilizer will form carbonates having a solubility above about 10-10 grams per liter. The amount of the water soluble compound is that which is sufficient to suppress the formation of hydroxyl ions that otherwise would be produced in the soil according to the reaction YCO3 +H2 O?Y(OH)2 +CO2with Y=calcium or magnesium.U
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