Machine learning identified molecular fragments responsible for infrared emission features of polycyclic aromatic hydrocarbons

Meng, Zhisen; Zhang, Yong; Liang, En‐Wei; Wang, Zhao

doi:10.1093/mnrasl/slad089

Cited by 5 publications

(2 citation statements)

References 66 publications

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“…Nitrogen-substituted polycyclic aromatic hydrocarbons (NPAHs) exhibit strong emission features in the infrared spectral region, and are of importance for astronomical observations aiming at the abiogenesis question as they could be building blocks of biomolecules (Kovacs et al 2020;Meng et al 2023Meng et al , 2021. Parker and coworkers demonstrated the possibility of forming NPAHs from precursor molecules in ISM through a combination of DFT calculations and experiments (Parker et al 2015a,b,c).…”

Section: Sugars and Other Biology-relevant Comsmentioning

confidence: 99%

First Report of Root Rot Caused by Fusarium solani on Roselle in Nanning, Guangxi, China

Liao¹,

Hou²,

Tang³

et al. 2023

Plant Disease

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Roselle (Hibiscus sabdariffa L.) is an annual herbaceous plant in the Malvaceae family with high anthocyanin and is widely cultivated in Nanning, Guangxi of China due to its economic and nutritional importance. In August 2021, a severe root rot disease with incidence of 42.4% (860 plants in the field) was observed in roselle plants in an open-field crop in Nanning (108°33"E, 22°84"N), Guangxi, China. The roots of the diseased plants were discolored and rotten, and the xylem became black, extending along the main root to the junction of the rhizomes. The above-ground symptoms were leaf yellowing, vascular tissue browning, wilting and death. Three diseased samples were rinsed thoroughly with sterile distilled water, cut with a sterile scalpel into approximately 0.5-cm pieces, surface disinfested with 75% ethanol for one minute, rinsed 3-4 times with sterile water, and finally incubated on potato dextrose agar (PDA) at 28 °C in the dark for 3 days. Emerging colonies were transferred to new PDA two-three times until a single colony was obtained. The aerial mycelium was initially white, turning pale yellow after 5 days of growth on PDA. Microscopic observations revealed that microconidia were hyaline and ovoid with sizes of 5.13 to 15.12 and 2.50 to 4.20 μm (average 9.02, 3.32 μm, n=30). Macroconidia were falciform with 3- to 4-septate, with sizes of 19.08 to 24.35 and 4.5 to 8.00 μm (average 24.35 and 5.23 μm, n=30). The morphological characteristics of the microscopic images were identical to those described for Fusarium solani (Leslie and Summerell 2006). A representative isolate (GXRST29) was selected for DNA extraction for further characterization. The internal transcribed spacer rRNA regions (ITSs), beta tubulin gene sequence and a fragment of the translation elongation factor 1-alpha (EF 1-α) gene sequence were amplified using the primer pairs ITS1/ITS4 (Chehri 2014), Bt-1/Bt-2 (Wang et al. 2014) and EF1-F/EF2-R (O'Donnell et al. 2010), respectively. PCR products were sequenced and deposited in GenBank (accession Nos. OL314654, ON157430 and ON157431, respectively). BLASTn analysis showed that the ITS sequence had 96.99% homology with sequence of F. solani (NR 163531), and 99.26% for Fusarium cf. solani (MG775565) obtained from Homo sapiens. The beta tubulin sequence had 97.96% similarity with BLAST sequence of F. solani (MN295052.1) and EF 1-α gene had 100% identity to published F. solani (MN977912.1). The fungus was identified as F. solani. Five roselle plants at the 5-leaf stage were artificially inoculated by root dipping into a 106-107-mL-1 spore suspension of the isolated GXRST29 for pathogenicity testing. The experiment was conducted three times, and the negative controls were replaced with sterile water. Compared to the control, the growth of plants was significantly inhibited, leaves turned yellow, plants dwarfed and wilted, and roots decayed three days post-inoculation. One week post-inoculation, all plants exhibited symptoms similar to those observed in the field, and F. solani was steadily reisolated from those diseased plants, while no positive isolations were obtained in the controls. F. solani has been reported to cause root rot on roselle in Upper Egypt (Hassan et al. 2014) and lisianthus in China (Xiao et al. 2018). To our knowledge, however, this is the first report of Fusarium wilt caused by F. solani in roselle plants in Nanning, Guangxi, China, and could result in severe crop losses.

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Section: Sugars and Other Biology-relevant Comsmentioning

confidence: 99%

First Report of Root Rot Caused by Fusarium solani on Roselle in Nanning, Guangxi, China

Liao¹,

Hou²,

Tang³

et al. 2023

Plant Disease

View full text Add to dashboard Cite

show abstract

“…Nitrogen-substituted polycyclic aromatic hydrocarbons (NPAHs) exhibit strong emission features in the infrared spectral region, and are of importance for astronomical observations aiming at the abiogenesis question as they could be building blocks of biomolecules (Kovács et al 2020;Meng et al 2021Meng et al , 2023. Parker and coworkers demonstrated the possibility of forming NPAHs from precursor molecules in the ISM through a combination of DFT calculations and experiments (Parker et al 2015a(Parker et al , 2015b(Parker et al , 2015c.…”

Section: Sugars and Other Biology-relevant Comsmentioning

confidence: 99%

Density Functional Theory Calculations on the Interstellar Formation of Biomolecules

Liao,

Wang,

Xie

et al. 2023

Res. Astron. Astrophys.

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The density functional theory (DFT) is the most versatile electronic structure method used in quantum chemical calculations, and is increasingly applied in astrochemical research. This mini-review provides an overview of the applications of DFT calculations in understanding the chemistry that occurs in star-forming regions. We survey investigations into the formation of biologically-relevant compounds such as nucleobases in the interstellar medium, and also covers the formation of both achiral and chiral amino acids, as well as biologically-relevant molecules such as sugars, and nitrogen-containing polycyclic aromatic hydrocarbons. Additionally, DFT calculations are used to estimate the potential barriers for chemical reactions in astronomical environments. We conclude by noting several areas that require more research, such as the formation pathways of chiral amino acids, complex sugars and other biologically-important molecules, and the role of environmental factors in the formation of interstellar biomolecules.

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Prediction of the Infrared Absorbance Intensities and Frequencies of Hydrocarbons: A Message Passing Neural Network Approach

Shaban Tameh,

Coropceanu,

Purcell

et al. 2024

J. Phys. Chem. A

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Accurately and efficiently predicting the infrared (IR) spectra of a molecule can provide insights into the structure− properties relationships of molecular species, which has led to a proliferation of machine learning tools designed for this purpose. However, earlier studies have focused primarily on obtaining normalized IR spectra, which limits their potential for a comprehensive analysis of molecular behavior in the IR range. For instance, to fully understand and predict the optical properties, such as the transparency characteristics, it is necessary to predict the molar absorptivity IR spectra instead. Here, we propose a graph-based communicative message passing neural network algorithm that can predict both the peak positions and absolute intensities corresponding to density functional theory calculated molar absorptivities in the IR domain. By modifying existing spectral loss functions, we show that our method is able to predict with DFT-accuracy level the IR molar absorptivities of a series of hydrocarbons containing up to ten carbon atoms and apply the model to a set of larger molecules. We also compare the predicted spectra with those generated by the direct message passing neural network. The results suggest that both algorithms demonstrate similar predictive capabilities for hydrocarbons, indicating that either model could be effectively used in future research on spectral prediction for such systems.

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Machine learning identified molecular fragments responsible for infrared emission features of polycyclic aromatic hydrocarbons

Cited by 5 publications

References 66 publications

First Report of Root Rot Caused by Fusarium solani on Roselle in Nanning, Guangxi, China

First Report of Root Rot Caused by Fusarium solani on Roselle in Nanning, Guangxi, China

Density Functional Theory Calculations on the Interstellar Formation of Biomolecules

Prediction of the Infrared Absorbance Intensities and Frequencies of Hydrocarbons: A Message Passing Neural Network Approach

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