Accurate prediction of NMR shifts is invaluable for interpreting and assigning NMR spectra, especially for complex applications such as determining the identity of unknown substances or resolving stereochemical assignments. Statistical linear regression models have proven effective for accurately correlating density functional theory predictions of chemical shieldings with experimentally-measured shifts, but lack transferability - they must be reparameterised using a reasonably extensive training set at each level of theory and for each choice of NMR solvent. We have previously introduced a novel two-point "shift-and-scale" correction procedure for gas phase shieldings that overcomes these limitations without significant loss of accuracy. In this work, we demonstrate that this approach is equally applicable for predicting solution-phase shifts from computed gas phase shieldings, using acetaldehyde as an experimentally and computationally convenient reference system. We also present all of the required experimental reference data to enable this approach to be used for any target analyte in a range of commonly used NMR solvents (chloroform, dichloromethane, acetonitrile, methanol, acetone, DMSO, DO, benzene, pyridine).
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http://dx.doi.org/10.1039/d3cp00721a | DOI Listing |
Front Oncol
January 2025
Medical Imaging Center, The First Hospital of Kunming, Kunming, China.
Objective: The invasiveness of pituitary neuroendocrine tumor is an important basis for formulating individualized treatment plans and improving the prognosis of patients. Radiomics can predict invasiveness preoperatively. To investigate the value of multiparameter magnetic resonance imaging (mpMRI) radiomics in predicting pituitary neuroendocrine tumor invasion into the cavernous sinus (CS) before surgery.
View Article and Find Full Text PDFBrain Spine
December 2024
Department of Neurosurgery, Radboud University Medical Center, Nijmegen, the Netherlands.
Research Question: The goal of this study was to assess the diagnostic accuracy of spinal time-resolved contrast-enhanced MR angiography (4D-MRA) for the detection and localization of spinal dural arteriovenous fistulas (SDAVF) in our institution.
Material And Methods: Single center retrospective cohort study of patients with the clinical suspicion of a SDAVF. Patients were included who had undergone spinal 4D-MRA in the period January 2010-February 2021.
World J Oncol
February 2025
Department of Head and Neck Surgery, National Cancer Center/National Clinical Research Center for Cancer/Cancer Hospital, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing, China.
Background: We here investigated the value of imaging examination in evaluating tumor remission-based surgery in patients with head and neck squamous cell carcinoma (HNSCC), who had undergone neoadjuvant immunotherapy combined with chemotherapy (NICC).
Methods: HNSCC patients who underwent NICC and surgery from May 2021 to September 2023 were retrospectively analyzed. All patients had to undergo imaging examination evaluation, including enhanced computed tomography (CT) and enhanced magnetic resonance (MR) imaging before and after NICC.
Pol J Radiol
December 2024
First Hospital of Shanxi Medical University, Shanxi, China.
Purpose: Isocitrate dehydrogenase (IDH) mutation status serves as a crucial prognostic indicator for glioma, typically assessed via immunohistochemical analysis post-surgery. Given the invasiveness of this approach, perhaps we can utilise convenient and noninvasive magnetic resonance imaging (MRI) methods to predict IDH mutation status. However, the current landscape lacks a standardised MRI technique for accurately predicting IDH mutations.
View Article and Find Full Text PDFBMC Med
January 2025
Early Intervention Unit, Department of Psychiatry, Affiliated Nanjing Brain Hospital, Nanjing Medical University, 264 Guangzhou Street, Nanjing, China.
Background: Intermediate phenotypes, such as characteristic neuroimaging patterns, offer unique insights into the genetic and stress-related underpinnings of neuropsychiatric disorders like depression. This study aimed to identify neuroimaging intermediate phenotypes associated with depression, bridging etiological factors to behavioral manifestations and connecting insights from animal models to diverse clinical populations.
Methods: We analyzed datasets from both rodents and humans.
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