Biomedical subjects

John C Mitchell

Publications and source records attributed to John C Mitchell.

11 recordsLinked to original sources

PubMed2006

Accuracy vs time dilemma on the prediction of NMR chemical shifts: a case study (chloropyrimidines).

The nuclear magnetic shieldings of two chloropyrimidine species have been predicted and analyzed by means of ab initio and DFT methods. The results have been compared with the experimental values and with those from other database-related approaches. These dataset-based techniques are found to be particularly valuable because of the accurate and instantaneous prediction of the 13C chemical shifts. On the other hand, only a few quantum chemistry based approaches were showed to be the most precise to predict 1H chemical shifts and to elucidate unequivocally the 1H NMR spectra of the regioisomeric mixture under study. Special emphasis was put on incorporating the solvent effect, implicitly, or explicitly. The influence of the level of theory and basis set in the predicted values has also been discussed.

Chlorine↗

PubMed2005

Theoretical prediction of the enantiomeric excess in asymmetric catalysis. An alignment-independent molecular interaction field based approach.

[reaction: see text] The enantiomeric excess of three different asymmetric catalyses has been predicted in excellent agreement with the experiments using a 3D-QSPR approach. In particular, GRid INdependent Descriptors generated from molecular interaction fields together with a simple partial least-squares method were found to be adequate to describe the enantioselectivity induced by these metal-ligand complexes.

Catalysis↗

PubMed2005

Raman line mapping as a fast method for analyzing pharmaceutical bead formulations.

This paper describes the use of principal component analysis (PCA) to de-noise Raman spectra and considerably shorten data acquisition time in Raman mapping experiments. A solid dosage pharmaceutical material (bead) is mapped by a Raman line-mapping system. The mapping acquisition time was varied from 30 s (usually employed in practice) to only 3 s. Apparently excessive noise in the maps measured for 3 s is removed by PCA and the maps of all three components of the bead are then binarized and compared. It is found that spatial difference is negligible despite the remarkably different acquisition times employed. The spectra acquired for 3 s and reconstructed via PCA are found to largely overlap with the spectra acquired for 30 s. The signal to noise ratio of the Raman mapping spectra does not obey the expected root t dependence, thereby preventing straightforward estimation of the shortest usable acquisition time (which is to a lesser extent also a function of the binarization threshold). The results reveal that Raman microscopy can be considered a fast method for mapping some materials, in contrast to the established opinion that it is an inherently slow technique.

Chemistry, Pharmaceutical↗

PubMed2005

A novel method for the assessment of the accuracy of computing laminar flow stroke volumes using a real-time 3D ultrasound system: In vitro studies.

AIMS: Laminar flow stroke volume (SV) quantification in the ascending aorta or pulmonary artery can provide a measure for determining cardiac output (CO). Comparing flows across different valves can also compute shunt volumes and regurgitant fractions. Quantification methods for 3D color Doppler laminar flow volumes have been developed using reconstructive 3D, but these are cumbersome and time-consuming both in acquisition and measurement. Our study evaluated newly developed color Doppler mapping with real-time live 3D echo to test velocity, spatial and temporal resolution for computing SV. METHODS AND RESULTS: Five rubber tubes (diameters=3.0, 2.25, 2.0, 1.9, 1.7 cm), a freshly dissected porcine aorta (Ao) and a pulmonary artery (PA) (both 2-3 cm diameter) were connected to a pulsatile pump in a water bath. Different SV, from 10 to 80 ml/beat, were studied at pump rates of 40-60 bpm in this phantom model with flow quantified by timed collection. The Nyquist limit was set between 43 and 100 cm/s and frame rate ranged from 14 to 23/s. ECG triggered 3D color Doppler volumes were acquired with a 2-4 MHz probe. The digital scan line data from the 3D volumes, with retained velocity assignments, was exported and analyzed offline by MatLab custom software. Close correlations were found between 3D calculated SV and reference data for all tubes (r=0.98, y=1.14x-1.69, SEE=2.82 ml/beat, p<0.0001). Both Ao and PA flows were also highly correlated with the reference measurements (PA: r=0.98, SEE=3.17 ml/beat; Ao: r=0.99, SEE=3.20 ml/beat). CONCLUSIONS: Real-time 3D color Doppler method could provide an efficient, accurate and reliable method for clinical evaluation and quantification of flow volumes in patients.

Animals↗

PubMed2005

Bending fatigue study of nickel-titanium Gates Glidden drills.

ProFile nickel-titanium Gates Glidden drills were tested in bending fatigue to simulate clinical conditions. Ten samples each in sizes #1 through #6 were placed in a device that deflected the drill head 4 mm from the axis. The drill head was placed inside a ball bearing fixture, which allowed it to run free at 4000 rpm, and the total number of revolutions was recorded until failure. Fracture surfaces were examined with a scanning electron microscope to determine the initiation site and nature of the failure process. Mean +/- SD for the number of revolutions to failure for the drill sizes were: #1: 1826.3 +/- 542.5; #2: 5395.7 +/- 2581.5; #3: 694.4 +/- 516.8; #4: 261.0 +/- 138.0; #5: 49.6 +/- 14.9; #6: 195.9 +/- 78.5. All drills failed in a ductile mode, and fracture initiation sites appeared to be coincident with machining grooves or other flaws, suggesting the need for improved manufacturing procedures.

Analysis of Variance↗

PubMed2005

Rapid, accurate and precise quantitative drug analysis: comparing liquid chromatography tandem mass spectrometry and chip-based nanoelectrospray ionisation mass spectrometry.

We have developed a liquid chromatography tandem mass spectrometry (LC-MS/MS) system capable of achieving better than 2% accuracy, routinely over a wide concentration range of 1800 ng mL-1. We demonstrate that the necessary high precision, high accuracy and rapid analysis can be achieved using LC-MS/MS technology. Automated nanoelectrospray ionisation tandem mass spectrometry (nanoESI-MS/MS) technology can be employed to eliminate the chromatographic step completely. In this paper, nanoESI-MS/MS is evaluated and compared directly with LC-MS/MS for the quantitative analysis of two-test analytes, amitriptyline (ATT) and 5-methoxytryptamine (5-MTT), in aqueous/organic mixture. Calibration curves were found to be linear over a wide concentration range of 1800 ng mL-1 for both analytes using LC-MS/MS. Using nanoESI-MS/MS ATT gave a linear response while 5-MTT gave a non-linear response using nanoESI-MS/MS over the same concentration range as in LC-MS/MS. Accuracy and precision values of quality control samples (QCs) at four concentration levels were analysed in replicates of six at each level using 5-MTT and ATT as test analytes for both techniques. The LC-MS/MS system was capable of achieving accuracy levels of 99.50101.96% for ATT and 100.17100.40% for 5-MTT. Accuracy levels using nanoESI-MS/MS were not comparable to LC-MS/MS, they ranged from 90.09100.18% for ATT and 95.95113.55% for 5-MTT. The precision values obtained for nanoESI-MS/MS were in good agreement with those obtained by LC-MS/MS.

5-Methoxytryptamine↗

PubMed2005

Analyzing Raman maps of pharmaceutical products by sample-sample two-dimensional correlation.

Sample-sample (SS) two-dimensional (2D) correlation spectroscopy is applied in this study as a spectral selection tool to produce chemical images of real-world pharmaceutical samples consisting of two, three, and four components. The most unique spectra in a Raman mapping spectral matrix are found after analysis of the covariance matrix. (This is obtained by multiplying the original mapping data matrix by itself.) These spectra are identified by analyzing the slices of the covariance matrix at the positions where covariance values are at maxima. Chemical images are subsequently produced in a univariate fashion by visually selecting the wavenumbers in the extracted spectra that are least overlapped. The performance of SS 2D correlation is compared with principal component analysis in terms of highlighting the most prominent spectral differences across the whole data set (which typically comprises several thousand spectra) and determining the total number of species present. In addition, the selection of the unique spectra by SS 2D correlation is compared with the selection obtained by the orthogonal projection approach (OPA). Both comparisons are found to be satisfactory and demonstrate that a quite simple SS 2D correlation routine can be used for producing reliable images of unknown samples. The main benefit of using SS 2D correlation is that it is based on a few data processing commands that can be executed separately and produce results that are closely related to the chemical features of the system.

Algorithms↗

PubMed2003

Scanning electron microscope observations of new and used nickel-titanium rotary files.

The appearances of the tip sections of ProFile 0.04 taper and Lightspeed 25-mm long, ISO size 25, nickel-titanium rotary instruments were compared with a scanning electron microscope in the as-received condition and after one, three, and six simulated clinical uses to prepare mesial canals of extracted mandibular molars. For the used ProFile instruments, there was some flattening of the characteristic material rollover and minor apparent wear at the edges of the flutes, but there was little change in the tip regions of the used Lightspeed instruments. Deposits on the surfaces of the instruments were attributed to the manufacturing processes and the in vitro preparation of root canals in the extracted teeth. The simulated clinical use did not cause substantial changes in the regions of these two brands of rotary instruments that are involved in the clinical preparation of root canals.

Corrosion↗

PubMed2003

A taste comparison of three different liquid steroid preparations: prednisone, prednisolone, and dexamethasone.

OBJECTIVES: To determine whether significant differences exist in the taste, texture, smell, and aftertaste of three commonly used liquid steroid preparations: prednisone, prednisolone, and dexamethasone. METHODS: This was a double-blind study of medical students and residents. Participants were asked to drink 5 mL of each steroid preparation, and grade each on a one-to-five-point scale for the categories of smell, texture, taste, and aftertaste. A score of 5 was considered most positive, 3 neutral, and 1 most negative. The medications were placed in small cups with the letter A, B, or C on them. The steroids were then administered in an advancing alphabetical format. A saltine cracker and water were administered between tastings in an attempt to remove any residual flavor. Data were analyzed using mean score and standard deviations, and mean rank and standard deviation by the Friedman test. Statistical significance was set at p < 0.05. RESULTS: Eighty-six adult volunteers participated in the study: 53 (62%) were male and 33 were female. The overall mean scores and standard deviations (+/-SDs) for prednisolone, dexamethasone, and prednisone were 3.43 (+/-1.05), 3.19 (+/-1.01), and 2.29 (+/-0.98), respectively. Using the Friedman test, the mean ranks for smell, texture, taste, and aftertaste for dexamethasone were 2.37, 2.06, 2.19, and 2.22. The corresponding mean ranks for prednisone were 1.80, 1.52, 1.31, and 1.27; and for prednisolone, the mean ranks were 1.83, 2.41, 2.51, and 2.52, respectively. Dexamethasone scored better in all four categories than prednisone (p < 0.05). Prednisolone scored better than prednisone in the categories of texture, taste, and aftertaste (p < 0.05); there was no statistical difference in smell. Dexamethasone had a higher mean rank than prednisolone for smell (p < 0.05); for the remaining three categories, there was no statistical difference. CONCLUSIONS: In adult volunteers, both prednisolone and dexamethasone liquid were more palatable than prednisone liquid.

Adult↗

PubMed2002

Inductively coupled plasma-mass spectroscopy measurements of elemental release from 2 high-palladium dental casting alloys into a corrosion testing medium.

STATEMENT OF PROBLEM: The biocompatibility of high-palladium alloy restorations has been of some concern due to the release of palladium into the oral environment and sensitivity reactions in patients. PURPOSE: This study measured the in vitro elemental release from a Pd-Cu-Ga alloy and a Pd-Ga alloy into a corrosion testing medium. MATERIAL AND METHODS: Both alloys were cast into 12-mm-diameter x 1-mm-thick disks, subjected to heat treatment that simulated porcelain firing cycles, polished to a 0.05-mm surface finish, and ultrasonically cleaned in ethanol. Two specimens of each alloy were immersed 3 times (at 7, 70, and 700 hours) in an aqueous lactic acid/NaCl solution used for in vitro corrosion testing and maintained at 37 degrees C. The specimens were removed after each immersion time, and the elemental compositions of the solutions were analyzed with inductively coupled plasma-mass spectroscopy (ICP-MS). Elemental concentrations for the 2 alloys at each immersion time were compared with Student t test (alpha=.05). RESULTS: No significant differences in palladium release were found for the 7- and 70-hour solutions, but significant differences were found for the 700-hour solutions. Mean concentrations of palladium and gallium in the 700-hour solutions, expressed as mass per unit area of alloy surface, were 97 (Pd) and 46 (Ga) microg/cm(2) for the Pd-Cu-Ga alloy and 5 (Pd) and 18 (Ga) microg/cm(2) for the Pd-Ga alloy. CONCLUSION: Relative proportions of the elements in the solutions were consistent with the release of palladium and breakdown of microstructural phases found in the alloys. The results suggest that there may be a lower risk of adverse biological reactions with the Pd-Ga alloy than with the Pd-Cu-Ga alloy tested.

Biocompatible Materials↗

PubMedDate not supplied

The effect of air polishing on contemporary esthetic restorative materials.

Air polishing devices are designed primarily to remove soft deposits and stains from tooth surfaces. While improved strength and durability of esthetic restorative materials have resulted in increased usage, the effect of air polishing on these improved materials has not been determined. The purpose of this study was to examine the effect of air polishing on contemporary esthetic restorative materials. Four materials were tested: ceramic, hybrid composite resin, microfilled composite resin, and glass ionomer cement. Ceramics and hybrid composites exhibited the least change in surface roughness, followed by microfilled composites. Glass ionomers showed the greatest change in surface roughness. Results from this study suggest the surface roughness of all of the materials tested increased after exposure to air polishing instrumentation. Practitioners utilizing air polishing devices for prophylaxis procedures should exercise caution in the area of esthetic restorations.

Acrylic Resins↗