RCIPL
Repositório Institucional do Politécnico de Lisboa
Entradas recentes
A educação nas artes: práticas participativas e comunidades (temporariamente) inventadas
Publication . Matos Pereira, Teresa
A experiência estética expande-nos
Publication . Antunes, Sandra Sofia Pereira
Educação estética na formação de professores
Publication . Manera, Lorenzo; Neitzel, Adair; Steil, Isleide; Carvalho, Carla; Ramos, Flávia; Reis, Gesiele; Ostetto, Luciana; Góes, Margarete; Pillotto, Silvia; Moraes, Taíza; Matos Pereira, Teresa; Antunes, Sandra Sofia Pereira
Application of the hirshfeld atom refinement to determine the spin state of the novel Fe(III) schiff base complex
Publication . Buvaylo, Elena A.; Goreshnik , Evgeny; Nesterova, Oksana V.; Nesterov, Dmytro
The novel complex [FeIII(HL)(L)]·2dmf (1) was successfully synthesized by reacting iron chloride with dimethylformamide solution of the Schiff base ligand (H2L). The ligand was prepared in situ through the condensation of 5-bromo-salicylaldehyde and benzhydrazide. The compound 1 was investigated by single crystal X-ray diffraction, IR spectroscopy, CASSCF/NEVPT2 and DFT theoretical calculations, revealing the high-spin (S = 5/2) state of Fe(III). The Hirshfeld Atom Refinement (HAR) of the crystal structure confirmed the sextet ground spin state of 1 through the comparison of R-factors and Hirshfeld deformation maps of the structures refined assuming high, indeterminate (S = 3/2) and low (S = 1/2) ground spin states. A series of basis sets and DFT functionals was screened, indicating that in most cases the combinations allow the correct determination of the ground state of 1. The def2-SVP double-zeta basis set combined with the GGA (Generalized Gradient Approximation) functional such as PBE or BP86 was found to be a sufficiently precise low-cost computational level. While further investigation is necessary, the results of the work tentatively suggest that the HAR could be successfully used for determination of the ground spin state of Fe(III) complexes even in the case of regular quality X-ray structures.
Prediction of chronic kidney disease based on simulated serum analysis by vibrational spectroscopy
Publication . Serrano, Diogo; Zoio, Paulo; Fonseca, Luís P.; Calado, Cecília
The development of new technologies enabling rapid, frequent, and reagent-free moni toring of kidney function is recognized as being of paramount importance. In this work, mid-(MIR) and near-infrared (NIR) spectroscopy were compared for the prediction of key renal biomarkers—creatinine, urea and albumin—using 54 serum solutions mimicking the biochemical profiles of five stages of chronic kidney disease (CKD). MIR spectra were acquired in a high-throughput microplate platform after a simple dehydration step, while the NIR spectra were obtained directly from liquid serum using a fiber optic probe. After evaluating several spectral pre-processing methods and targeted spectral regions, excellent regression models (R2 > 0.9 for the best models) were obtained for the three biomarkers. MIR provided highly accurate urea predictions, whereas optimized NIR sub-regions en abled excellent estimation of creatinine and albumin. Both MIR and NIR, associated with supervised classification methods, enabled us to successfully distinguish healthy from dis eased profiles and to identify the diseases state with AUC > 0.93. These findings highlight the complementary value of MIR and NIR spectroscopy for kidney disease assessment and their potential integration into point-of-care diagnostic systems.