RESUMEN

For non-destructive detection of water stress in lettuce, terahertz time-domain spectroscopy (THz-TDS) was used to quantitatively analyze water content in lettuce. Four gradient lettuce water contents were used . Spectral data of lettuce were collected by a THz-TDS system, and denoised using the S-G derivative, Savitzky-Golay (S-G) smoothing and normalization filtering. The fitting effect of the pretreatment method was better than that of regression fitting, and the S-G derivative fitting effect was obtained. Then a calibration set and a verification set were divided by the Kennan-Stone algorithm, sample set partitioning based on joint X-Y distance (SPXY) algorithm, and the random sampling (RS) algorithm, and the parameters of RS were optimized by regression fitting. The stability competitive adaptive reweighted sampling, iteratively retained information variables and interval combination optimization were used to select characteristic wavelengths, and then continuous projection was used on basis of the three algorithms above. After the successive projection algorithm was re-screened, partial least squares regression was used into modeling. The regression coefficients R²c and RMSEC reach 0.8962 and 412.5% respectively, and R²p and RMSEP of the verification set are 0.8757 and 528.9% respectively.

Para a detecção não destrutiva de estresse hídrico da alface, espectroscopia no domínio do tempo em terahertz (THz-TDS) foi usada para analisar quantitativamente o conteúdo de água na alface. Quatro gradientes de conteúdo de água de alface foram usados. Os dados espectrais da alface foram coletados por um sistema THz-TDS e denoised usando o derivado S-G, Savitzky-Golay (S-G) suavização e filtragem de normalização. O efeito de ajuste do método de pré-tratamento foi melhor do que o do ajuste de regressão, e o efeito de ajuste da derivada S-G foi obtido. Em seguida, um conjunto de calibração e um conjunto de verificação foram divididos pelo algoritmo Kennan-Stone, particionamento do conjunto de amostra com base no algoritmo de distância X-Y conjunta (SPXY) e o algoritmo de amostragem aleatória (RS), e os parâmetros de RS foram otimizados por ajuste de regressão. A amostragem adaptativa de estabilidade competitiva reponderada, variáveis de informação retidas iterativamente e otimização de combinação de intervalo foram usadas para selecionar comprimentos de onda característicos e, em seguida, a projeção contínua foi usada com base nos três algoritmos acima. Depois que o algoritmo de projeção sucessivo foi reprojetado, a regressão de mínimos quadrados parcial foi usada na modelagem. Os coeficientes de regressão R2 e erro quadrático médio (RMSEP) atingem 0,8962 e 412,50%, respectivamente, e R2 e RMSEP do conjunto de verificação são 0,8757 e 528,93%, respectivamente.

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RESUMEN

While theophylline has been extensively studied with multiple polymorphs discovered, there is still currently no conclusive structure for the metastable theophylline form III. In this present work, by combining more widely used techniques such as X-ray diffraction and thermogravimetric analysis with more emerging techniques like low-frequency Raman and terahertz time-domain spectroscopy, to analyze the structure and dynamics of a crystalline system, it was possible to provide further evidence that the form III structure has a theophylline monohydrate structure with the water molecules removed. Solid-state density functional theory simulations were paramount in proving that this proposed structure is correct and explain how vibrational modes within the crystal structures feature and govern polymorphic transitions and the metastable form III. Through the insight provided by both simulated and experimental results, it was possible to decisively conclude the elusive crystal structure of theophylline form III. It was also shown that the correct space group for theophylline monohydrate is not P21/n but, in fact, Pc.

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