The optimized geometrical parameters, harmonic vibrational wavenumbers and NMR chemical shifts of the most stable conformer were calculated at the B3LYP/6-311G(d,p), cc-pVTZ and cc-pVQZ level in the proximity of the isolated molecule. DFT calculations were combined with Pulay’s scaled quantum mechanics force field (SQMFF) methodology in order to fit the theoretical wavenumbers to the learn more experimental ones. (C) 2014 Elsevier B.V. All rights reserved.”
“Background: Cine cardiovascular magnetic resonance (CMR) is challenging in patients who cannot perform repeated breath holds. Real-time, free-breathing
acquisition is an alternative, but image quality is typically inferior. There is a clinical need for techniques that BTK inhibitor nmr achieve similar image quality to the segmented cine using a free breathing acquisition. Previously, high quality retrospectively gated cine images have been reconstructed from real-time acquisitions using parallel imaging and motion correction. These methods had limited clinical applicability due to lengthy acquisitions and volumetric measurements obtained with such methods have not previously been evaluated systematically. Methods: This
study introduces a new retrospective reconstruction scheme for real-time cine imaging which aims to shorten the required acquisition. A real-time acquisition of 16-20s per acquired slice was inputted into a retrospective cine reconstruction algorithm, which employed non-rigid registration to remove respiratory motion and SPIRiT non-linear reconstruction with temporal regularization to fill in missing data. The algorithm was used to reconstruct cine loops with high spatial (1.3-1.8 x 1.8-2.1 mm(2)) and temporal resolution (retrospectively LY3023414 gated, 30 cardiac phases, temporal resolution
34.3 +/- 9.1 ms). Validation was performed in 15 healthy volunteers using two different acquisition resolutions (256 x 144/192 x 128 matrix sizes). For each subject, 9 to 12 short axis and 3 long axis slices were imaged with both segmented and real-time acquisitions. The retrospectively reconstructed real-time cine images were compared to a traditional segmented breath-held acquisition in terms of image quality scores. Image quality scoring was performed by two experts using a scale between 1 and 5 (poor to good). For every subject, LAX and three SAX slices were selected and reviewed in the random order. The reviewers were blinded to the reconstruction approach and acquisition protocols and scores were given to segmented and retrospective cine series. Volumetric measurements of cardiac function were also compared by manually tracing the myocardium for segmented and retrospective cines. Results: Mean image quality scores were similar for short axis and long axis views for both tested resolutions. Short axis scores were 4.52/4.31 (high/low matrix sizes) for breath-hold vs. 4.54/4.