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Elemental Formula (elemental + formula)
Selected AbstractsInfluence of diet complexity on intestinal adaptation following massive small bowel resection in a preclinical modelJOURNAL OF GASTROENTEROLOGY AND HEPATOLOGY, Issue 11 2002Julie E Bines Abstract Aims: To investigate the effect of dietary complexity on intestinal adaptation using a preclinical model. Methods: Four-week-old piglets underwent a 75% proximal small bowel resection or transection operation (control). Post-operatively, animals received either pig chow (n = 15), polymeric formula (n = 9), polymeric formula plus fiber (n = 6), or elemental formula (n = 7). Results: The weight gain of all groups was reduced compared with controls that were fed the same diet. Animals that had a resection, which were fed elemental formula, had significantly reduced weight gain compared with the other groups (4.7 4.2 vs 30.7 7.1 kg chow and 11.5 1.3 kg polymeric formula). Villus height was increased in the jejunum, ileum and terminal ileum of resected animals compared with controls in animals fed with pig chow, polymeric formula and elemental formula. The animals that had a resection had a significant reduction in the transepithelial conductance (10.4 5.5 vs 25.4 6.5 mS/cm2) and 51Chromium-EDTA flux (2.8 1.9 vs 4.8 4.9 µL/h per cm2) compared with the controls. Conclusions: A complex diet was found to be superior to an elemental diet in terms of the morphological and functional features of adaptation following massive small bowel resection. © 2002 Blackwell Publishing Asia Pty Ltd [source] Time of flight mass spectrometry applied to the liquid chromatographic analysis of pesticides in water and foodMASS SPECTROMETRY REVIEWS, Issue 6 2006Sílvia Lacorte Abstract Liquid chromatography coupled to mass spectrometry (LC-MS) is an excellent technique to determine trace levels of polar and thermolabile pesticides and their degradation products in complex matrices. LC-MS can be equipped with several mass analyzers, each of which provides unique features capable to identify, quantify, and resolve ambiguities by selecting appropriate ionization and acquisition parameters. We discuss in this review the use of LC coupled to (quadrupole) time-of-flight mass spectrometry (LC-(Q)ToF-MS) to determine the presence of target and non-target pesticides in water and food. This technique is characterized by operating at a resolving power of 10,000 or more. Therefore, it gives accurate masses for both parent and fragment ions and enables the measurement of the elemental formula of a compound achieving compound identification. In addition, the combination of quadrupole-ToF permits tandem mass spectrometry, provides more structural information, and enhances selectivity. The purpose of this article is to provide an overview on the state of art and applicability of liquid chromatography time-of-flight mass spectrometry (LC-ToF-MS), and liquid chromatography quadrupole time-of-flight mass spectrometry (LC-QToF-MS) for the analysis of pesticides in environmental matrices and food. The performance of such techniques is depicted in terms of accurate mass measurement, fragmentation, and selectivity. The final section is devoted to describing the applicability of LC-(Q)ToF-MS to routine analysis of pesticides in food matrices, indicating those operational conditions and criteria used to screen, quantify, and identify target and "suspected" pesticides and their degradation products in water, fruits, and vegetables. The potential and future trends as well as limitations of LC-(Q)ToF-MS for pesticide monitoring are highlighted. © 2006 Wiley Periodicals, Inc. [source] Accurate mass measurement for the determination of elemental formula,A tutorialMASS SPECTROMETRY REVIEWS, Issue 1 2006Anthony W.T. Bristow Abstract The application of accurate mass measurement for the determination of elemental formula has its origin in the 1950s and for many years was only carried out using magnetic sector mass spectrometers. The availability of such measurements was limited due to the cost and complexity of the instrumentation and the need for considerable expertise to acquire and interpret the spectra. In recent years the incredible pace of instrumental development has changed this, particularly with the renaissance of time of flight mass spectrometry. This has resulted in instrumentation capable of making accurate mass measurements in a robust fashion becoming available to most practitioners of (mass spectrometry) MS, without some of the earlier technical challenges and at lower cost. In this review the variety of accurate mass measurement instrumentation and techniques and their relative capabilities are discussed, along with a range of applications requiring the determination of elemental formula. © 2005 Wiley Periodicals, Inc. [source] A new approach to aid the characterisation and identification of metabolites of a model drug; partial isotope enrichment combined with novel formula elucidation softwareRAPID COMMUNICATIONS IN MASS SPECTROMETRY, Issue 2 2009Kirsten Hobby This work describes the identification of ,isotopically enriched' metabolites of 4-cyanoaniline using the unique features of the software package ,Spectral Simplicity'. The software is capable of creating the theoretical mass spectra for partially isotope-enriched compounds, and subsequently performing an elemental composition analysis to give the elemental formula for the ,isotopically enriched' metabolite. A novel mass spectral correlation method, called ,FuzzyFit', was employed. ,FuzzyFit' utilises the expected experimental distribution of errors in both mass accuracy and isotope pattern and enables discrimination between statistically probable and improbable candidate formulae. The software correctly determined the molecular formulae of ten previously described metabolites of 4-cyanoaniline confirming the technique of partial isotope enrichment can produce results analogous to standard methodologies. Six previously unknown species were also identified, based on the presence of the unique ,designer' isotope ratio. Three of the unknowns were tentatively identified as N-acetylglutamine, O-methyl-N acetylglucuronide and a putative fatty acid conjugate. The discovery of a significant number of unknown species of a model drug with a comprehensive history of investigation highlights the potential for enhancement to the analytical process by the use of ,designer' isotope ratio compounds. The ,FuzzyFit' methodology significantly aided the elucidation of candidate formulae, by provision of a vastly simplified candidate formula data set. Copyright © 2008 John Wiley & Sons, Ltd. [source] Observation of vanadyl porphyrins and sulfur-containing vanadyl porphyrins in a petroleum asphaltene by atmospheric pressure photonionization Fourier transform ion cyclotron resonance mass spectrometryRAPID COMMUNICATIONS IN MASS SPECTROMETRY, Issue 14 2008Kuangnan Qian Vanadyl (VO) porphyrins and sulfur-containing vanadyl (VOS) porphyrins of a wide carbon number range (C26 to C52) and Z-number range (,28 to ,54) were detected and identified in a petroleum asphaltene by atmospheric pressure photonionization (APPI) and Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS). APPI provides soft ionization of asphaltene molecules (including VO and VOS porphyrins), generating primarily molecular ions (M+.). The ultra-high mass resolving power (m/,mFWHM ,500,K) of FTICR-MS enabled resolution and positive identification of elemental formulae for the entire family of VO and VOS porphyrins in a complicated asphaltene matrix. Deocophylerythro-etioporphyrin (DPEP) is found to be the most prevalent structure, followed by etioporphyrins (etio)- and rhodo (benzo)-DPEP. The characteristic Z-distribution of VO porphyrins suggests benzene and naphthene increment in the growth of porphyrin ring structures. Bimodal carbon number distributions of VO porphyrins suggest possible different origins of low and high molecular weight species. To our knowledge, the observation of VOS porphyrins in a petroleum product has not previously been reported. The work is also the first direct identification of the entire vanadyl porphyrin family by ultra-high resolution mass spectrometry without chromatographic separation or demetallation. Copyright © 2008 John Wiley & Sons, Ltd. [source] Mass spectral characterization of phloroglucinol derivatives hyperforin and adhyperforinRAPID COMMUNICATIONS IN MASS SPECTROMETRY, Issue 18 2006Lekha Sleno Active phloroglucinol constituents of Hypericum perforatum (St. John's wort) extracts, hyperforin and adhyperforin, have been studied following ion activation using tandem mass spectrometry (MS/MS) and complemented by accurate mass measurements. These two compounds were readily analyzed as protonated and deprotonated molecules with electrospray ionization. MS/MS and MS3 data from a quadrupole-linear ion trap tandem mass spectrometer were employed to elucidate fragmentation pathways. Fourier transform ion cyclotron resonance measurements afforded excellent mass accuracies for the confirmation of elemental formulae of product ions formed via infrared multiphoton dissociation and sustained off-resonance irradiation collision-induced dissociation. Fragmentation schemes have been devised for the dissociation of hyperforin and adhyperforin in negative and positive ion modes. This information is expected to be especially valuable for the characterization of related compounds, such as degradation products, metabolites and novel synthetic analogs of hyperforin. Copyright © 2006 John Wiley & Sons, Ltd. [source] Isotopic pattern and accurate mass determination in urine drug screening by liquid chromatography/time-of-flight mass spectrometryRAPID COMMUNICATIONS IN MASS SPECTROMETRY, Issue 7 2006Suvi Ojanperä An efficient method was developed for toxicological drug screening in urine by liquid chromatography coupled with electrospray ionization time-of-flight mass spectrometry. The method relies on a large target database of exact monoisotopic masses representing the elemental formulae of reference drugs and their metabolites. Mass spectral identification is based on matching measured accurate mass and isotopic pattern (SigmaFitÔ) of a sample component with those in the database. Data post-processing software was developed for automated reporting of findings in an easily interpretable form. The mean and median of SigmaFitÔ for true-positive findings were 0.0066 and 0.0051, respectively. The mean and median of mass error absolute values for true-positive findings were 2.51 and 2.17,ppm, respectively, corresponding to 0.65 and 0.60,mTh. For routine screening practice, a SigmaFitÔ tolerance of 0.03 and a mass tolerance of 10,ppm were chosen. Ion abundance differences from urine extracts did not affect the accuracy of the automatically acquired SigmaFitÔ or mass values. The results show that isotopic pattern matching by SigmaFitÔ is a powerful means of identification in addition to accurate mass measurement. Copyright © 2006 John Wiley & Sons, Ltd. [source] | ||||||||||