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SpectraTr:A novel deep learning model for qualitative analysis of drug spectroscopy based on transformer structure

Journal of Innovative Optical Health Sciences 2022年第3期15卷 107-117页

作者： Pengyou Fu Yue Wen Yuke Zhang lingqiao li Yanchun Feng lihui Yin Huihua Yang School of Computer Science and Information Security Guilin University of Electronic Technology 1 Jinji Road Guilin 541004P.R.China School of Artīcial Intelligence Beijing University of Posts and Telecommunications 10 Xitucheng Road Beijing 100876P.R.China School of International Beijing University of Posts and Telecommunications 10 Xitucheng Road Beijing 100876P.R.China National Institutes for Food and Drug Control 10 Tiantanxili Road Beijing 100050P.R.China

The drug supervision methods based on near-infrared spectroscopy analysis are heavily dependent on the chemometrics model which characterizes the relationship between spectral data and drug *** preliminary application of convolution neural network in spectral analysis demonstrates excellent end-to-end prediction ability,but it is sensitive to the hyper-parameters of the *** transformer is a deep-learning model based on self-attention mechanism that compares convolutional neural networks(CNNs)in predictive performance and has an easy-todesign model ***,a novel calibration model named SpectraTr,based on the transformer structure,is proposed and used for the qualitative analysis of drug *** experimental results of seven classes of drug and 18 classes of drug show that the proposed SpectraTr model can automatically extract features from a huge number of spectra,is not dependent on pre-processing algorithms,and is insensitive to model *** the ratio of the training set to test set is 8:2,the prediction accuracy of the SpectraTr model reaches 100%and 99.52%,respectively,which outperforms PLS DA,SVM,SAE,and *** model is also tested on a public drug data set,and achieved classification accuracy of 96.97%without preprocessing algorithm,which is 34.85%,28.28%,5.05%,and 2.73%higher than PLS DA,SVM,SAE,and CNN,*** research shows that the SpectraTr model performs exceptionally well in spectral analysis and is expected to be a novel deep calibration model after Autoencoder networks(AEs)and CNN.

关键词： Near-infrared spectroscopy analysis drug supervision transformer structure deep learning chemometrics

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Multi-manufacturer drug identification based on near infrared spectroscopy and deep transfer learning

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Journal of Innovative Optical Health Sciences 2020年第4期3卷 39-50页

作者： lingqiao li Xipeng Pan Wenli Chen Manman Wei Yanchun Feng lihui Yin Changqin Hu Huihua Yang School of Automation Beijing University of Posts and Telecommunications 10 Xitucheng Road Beijing 100876P.R.China School of Computer Science and Information Security Guilin University of Electronic Technology 1 Jinji Road Guilin 541004P.R.China National Institutes for Food and Drug Control 10 Tiantanxili Road Beijing 100050 P.R.China

Near infrared(NIR)spectrum analysis technology has outstanding advantages such as rapid,nondestructive,pollution-free,and is widely used in food,pharmaceutical,petrochemical,agricultural products production and testing *** neural network(CNN)is one of the most successful methods in big data analysis because of its powerful feature ex-traction and abstraction ability,and it is especially suitable for solving multi-classification ***-based transfer learning is a machine learning technique,which migrates para-meters of trained model to the new one to improve the *** transfer learning strategy can speed up the learning efficiency of the model instead of learning from *** view of the difficulty in acquisition of drug NIR spectral data and high labeling cost,this paper proposes three simple but very effective transfer learning methods for multi-manufacturer identification of drugs based on one-dimensional *** with the original CNN,the transfer learning method can achieve better classification performance with fewer NIR spectral data,which greatly reduces the dependence on labeled NIR spectral *** the same time,this paper also compares and discusses three different transfer learning methods,and selects the most suitable transfer learning model for drug NIR spectral data *** with the current popular methods,such as SVM,BP,AE and ELM,the proposed method achieves higher classification accuracy and scalability in multi-variety and multi-manufacturer NIR spectrum classification experiments.

关键词： Near-infrared spectroscopy transfer learning drug identification multi-manufacturer

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Cryo-EM structures of a prokaryotic heme transporter CydDC

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Protein & Cell 2023年第12期14卷 919-923页

作者： Chen Zhu Yanfeng Shi Jing Yu Wenhao Zhao lingqiao li Jingxi liang Xiaolin Yang Bing Zhang Yao Zhao Yan Gao Xiaobo Chen Xiuna Yang Lu Zhang Luke W.Guddat Lei liu Haitao Yang Zihe Rao Jun li Shanghai Institute for Advanced Immunochemical Studies and School of life Science and Technology ShanghaiTech UniversityShanghai 201210China National Clinical Research Center for Infectious Disease Shenzhen Third People's HospitalShenzhen 518112China Laboratory of Structural Biology Tsinghua UniversityBeijing 100084China State Key Laboratory of Medicinal Chemical Biology Nankai UniversityTianjin 300353China Innovative Centerfor Pathogen Research Guangzhou LaboratoryGuangzhou 510005China School of Chemistry and Molecular Biosciences The University of QueenslandBrisbaneQLD 4072Australia

DearEditor,Heme is an essential cofactor required across all kingdoms of life utilized in numerous biological processes,including cellular *** is a prokaryotic ATP-binding cassette(ABC)transporter required for heme assembling in respiratory cytochrome bd oxidase(Georgiou et al.,1987;Poole et al.,1989),a promising target for drug discovery(Borisov et al.,2011).CydDC is thought to play a role in maintaining an optimum periplasmic redox poise that is required for the incorporation of heme cofactors(Yamashita et al.,2014).It also suggested that CydDC is involved in heme processing by mediating glutathione/cysteine translocation(Cook and Poole,2000;Cook et al.,2002),although a role in heme translocation seems unlikely(Yamashita et al.,2014).To date,CydDC has been shown to be important for disulfide bond formation,motility,respiration,and tolerance to nitric oxide and antibiotics(Poole et al.,2019).

关键词： utilized disulfide Poole

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基于网络药理学和实验验证探究红景天调控颗粒细胞自噬的作用机制

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中国现代应用药学 2023年第21期40卷 2926-2935页

作者：李灵巧楼毅云浙江中医药大学附属杭州市中医院妇二科杭州310007

目的基于网络药理学和实验验证探究红景天调控颗粒细胞自噬的潜在作用靶点和作用机制。方法借助数据库获取红景天的活性成分、作用靶点以及自噬相关靶点,建立成分-靶点网络图,蛋白质互作网络图,对关键靶点进行基因和信号通路的富集分析... 详细信息

目的基于网络药理学和实验验证探究红景天调控颗粒细胞自噬的潜在作用靶点和作用机制。方法借助数据库获取红景天的活性成分、作用靶点以及自噬相关靶点,建立成分-靶点网络图,蛋白质互作网络图,对关键靶点进行基因和信号通路的富集分析并且对活性成分和核心靶点进行分析对接,探究红景天调控颗粒细胞自噬的可能作用机制;使用Western blotting、RT-PCR、透射电镜以及双标腺病毒检测红景天重要活性成分对颗粒细胞自噬的作用。结果获取红景天有效成分7个,作用靶点441个,细胞自噬相关靶点796个,富集分析得到生物过程834个,细胞成分60个,分子功能69个,以及信号通路150条;分子对接结果表明红景天活性成分与核心作用靶点AKT1、ERBB2、PIK3CA、PIK3R1均能形成稳定靶向结合作用。实验结果表明红景天重要活性成分红景天苷具有促进自噬小体和自噬溶酶体形成的作用,并且抑制了Pl3K/AKT信号通路的活动。结论红景天调控颗粒细胞自噬具有多成分-多靶点-多通路的作用特点,其机制与红景天苷调控PI3K/AKT信号通路有关。

关键词：红景天网络药理学颗粒细胞红景天苷自噬 PI3K/AKT信号通路

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契合理念在李子园包装设计上的运用研究

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艺术科技 2023年第1期36卷 154-156页

作者：李玲巧湖北工业大学湖北武汉430068

“契合”在传统文化中有“和谐”之意,符合中国“天人合一”的和谐理念。在产品包装中运用契合理念,既可使产品的外观风格更加丰富,又可使产品的功能与心理价值得到进一步提高。将契合理念运用在李子园包装设计中,可以使包装看上去更为... 详细信息

“契合”在传统文化中有“和谐”之意,符合中国“天人合一”的和谐理念。在产品包装中运用契合理念,既可使产品的外观风格更加丰富,又可使产品的功能与心理价值得到进一步提高。将契合理念运用在李子园包装设计中,可以使包装看上去更为和谐,其外观与图案、花纹、颜色等相互配合,使包装与消费者之间产生交流,形成一种相互影响机理,进而引发消费者的共鸣,从而提高商品的美学附加值,增强消费者的购买欲,使消费者获得美的体验。文章阐述包装的含义和表达方式,探讨如何将其运用于当代包装设计之中,以增强产品的市场竞争力。

关键词：契合包装设计饮品李子园

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Additives strategies to improving cycling stability of li metal batteries by modifying electrode electrolyte interphases

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Progress in Natural Science:Materials International 2024年第2期34卷 338-344页

作者： Yuan li Pengfei Huang Chunyu Cui Xiaoyuan Ma li Chen Zekun li linhai li Yuhong Tian School of Biological and Chemical Engineering Guangxi University of Science and Technology School of College of Chemistry and Chemical Engineering Hunan University Isky Future Energy Institute

li metal batteries（LMBs） have attracted much attention due to the ultra-high theoretical capacity of the li metal anode（LMA）.However,the uncontrollable dendrites growth and low coulombic efficiency hinder their practical ***,we explore 3,5-difluoropyridine（2F-BD） as a novel electrolyte additive to enable highperformance *** 2F-BD additive participates in and modifies the solvation structure of li ions by reducing the coordinated number of PF6-at the electrode surface,leading to the formation of a liF and li3N-rich solid electrolyte interphase（SEI）.The liF component increases the robustness of SEI and suppresses the formation of li dendrites,while the li3N component facilitates the transportation and reaction kinetics of li *** a result,the li‖li symmetric cell presents a stable cycling performance of up to 500 h at a current density of 1 mA *** coupling with liFePO4cathode,the obtained full cell achieves high specific capacities of 106.06 mA h g-1and 84.98 mA h g-1at 2.55 mA cm-2and 5.10 mA cm-2,respectively,and maintains a high capacity retention of84.0% after 1000 cycles at 0.13 mA cm-2,with an average cycling CE of 99.58%.

关键词： Electrolyte additive li dendrites li metal batteries liF and li3N-Rich electrode-electrolyte interphase liFePO4 cathode

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Leaching kinetics of fluorine during the aluminum removal from spent li-ion battery cathode materials

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Journal of Environmental Sciences 2024年第4期138卷 312-325页

作者： Shengjie li Jianxin Zhu Research Center for Eco-Environmental Sciences Chinese Academy of SciencesBeijing 100085China University of Chinese Academy of Sciences Beijing 100049China

The high content of aluminum(Al)impurity in the recycled cathode powder seriously affects the extraction efficiency of Nickel,Cobalt,Manganese,and lithium resources and the actual commercial value of recycled materials,so Al removal is crucially important to conform to the industrial standard of spent li-ion battery cathode *** this work,we systematically investigated the leaching process and optimum conditions associated with Al removal from the cathode powder materials collected in a wet cathode-powder peeling and recycling production line of spent li-ion batteries(liBs).Moreover,we specifically studied the leaching of fluorine(F)synergistically happened along with the removal process of Al,which was not concerned about in other studies,but one of the key factors affecting pollution prevention in the recovery *** mechanism of the whole process including the leaching of Al and F from the cathode powder was indicated by using NMR,FTIR,and XPS,and a defluoridation process was preliminarily investigated in this *** leaching kinetics of Al could be successfully described by the shrinking core model,controlled by the diffusion process and the activation energy was 11.14 kJ/***,the leaching of F was attributed to the dissolution of liPF6and decomposition of PVDF,and the kinetics associated was described by Avrami *** interaction of Al and F is advantageous to realize the defluoridation to some *** is expected that our investigation will provide theoretical support for the large-scale recycling of spent liBs.

关键词： Al removal F leaching Cathode powder Heating alkali leaching Leaching kinetics

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益气温阳、活血化瘀法治疗湿热瘀结证盆腔炎性疾病后遗症疗效观察及对血液流变学、血清GM-CSF的影响

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中华中医药学刊 2016年第1期34卷 189-191页

作者：李灵巧沈丹钱雁浙江中医药大学浙江杭州310053 杭州市中医院浙江杭州310007 杭州市萧山区北干街道社区卫生服务中心浙江杭州311202

目的:探讨益气温阳、活血化瘀法治疗湿热瘀结证盆腔炎性疾病后遗症的临床疗效及作用机制。方法:将80例患者按随机数字表法分为观察组和对照组,每组40例。观察组予益气温阳、活血化瘀中药汤剂,对照组予妇科千金片。两组疗程均为2个月。... 详细信息

目的:探讨益气温阳、活血化瘀法治疗湿热瘀结证盆腔炎性疾病后遗症的临床疗效及作用机制。方法:将80例患者按随机数字表法分为观察组和对照组,每组40例。观察组予益气温阳、活血化瘀中药汤剂,对照组予妇科千金片。两组疗程均为2个月。观察两组的临床疗效及中医证候评分、血液流变学指标、血清GMCSF含量的变化,进行比较分析。结果:观察组的总有效率为92.50%,与对照组比较,差异有统计学意义(P<0.05);治疗后两组的中医证候评分、血液流变学指标及血清GM-CSF含量均下降(P<0.05),组间比较,观察组改善更明显,差异有统计学意义(P<0.05)。结论:益气温阳、活血化瘀法治疗湿热瘀结证盆腔炎性疾病后遗症疗效确切,其作用机制可能与患者血液流变学指标改善及血清GM-CSF含量降低有关。

关键词：盆腔炎性疾病后遗症中医药疗法/益气温阳/活血化瘀妇科千金片疗效观察血液流变学血清GM-CSF

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酵母法处理丙酮-丁醇发酵废水研究

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工业水处理 2008年第11期28卷 56-58页

作者：李灵巧唐波余晓斌江南大学生物工程学院江苏无锡214122

从实验室保藏的4株酵母中筛选出1株在丙酮-丁醇发酵废水中生长良好的酵母A,用来降低丙酮-丁醇发酵废水的有机物含量。通过正交实验,确定最佳发酵条件为:pH=5.5,250 mL三角瓶中装液量为40 mL,接种量为10%,温度30℃,摇床转速180 r/min,培... 详细信息

从实验室保藏的4株酵母中筛选出1株在丙酮-丁醇发酵废水中生长良好的酵母A,用来降低丙酮-丁醇发酵废水的有机物含量。通过正交实验,确定最佳发酵条件为:pH=5.5,250 mL三角瓶中装液量为40 mL,接种量为10%,温度30℃,摇床转速180 r/min,培养48 h。在此条件下COD总去除率可达到86.4%,并可得到干重为6.452g/L的菌体。处理后的废水全回用到丙酮-丁醇发酵,回用一次溶剂产量稳定,这样就可以减少50%的发酵用水量和废水排放量。

关键词：酵母丙酮-丁醇发酵废水废水回用

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SEI/dead li-turning capacity loss for high-performance anode-free solid-state lithium batteries

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Journal of Energy Chemistry 2024年第9期96卷 145-152页

作者： Qianwen Yin Tianyu li Hongzhang Zhang Guiming Zhong Xiaofei Yang Xianfeng li Division of Energy Storage Dalian National Laboratory for Clean EnergyDalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023LiaoningChina University of Chinese Academy of Sciences Beijing 100049China Key Laboratory of Long-Duration and Large-Scale Energy Storage Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023LiaoningChina Laboratory of Advanced Spectro-Electrochemistry and lithium-Ion Batteries Dalian National Laboratory for Clean EnergyDalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023LiaoningChina

Anode-free solid-state lithium metal batteries(AF-SSLBs)have the potential to deliver higher energy density and improved safety beyond lithium-metal ***,the unclear mechanism for the fast capacity decay in AF-SSLBs,either determined by dead li or solid electrolyte interface(SEI),limits the proposal of effective strategies to prolong cycling *** clarify the underlying mechanism,herein,the evolution of SEI and dead li is quantitatively analyzed by a solid-state nuclear magnetic resonance(ss-NMR)technology in a typical liPF6-based polymer *** results show that the initial capacity loss is attributed to the formation of SEI,while the dead li dominates the following capacity loss and the growth rate is 0.141 mA h cm^(−2)cycle−*** reduce the active li loss,the combination of inorganic-rich SEI and self-healing electrostatic shield effect is proposed to improve the reversibility of li deposition/dissolution behavior,which reduces the capacity loss rate for the initial SEI and following dead li generation by 2.3 and 20.1 folds,*** a result,the initial Coulombic efficiency(ICE)and stable CE increase by 15.1%and 15.3%in li-Cu cells,which guides the rational design of high-performance AF-SSLBs.

关键词： Solid-state lithium batteries Solid-state NMR Anode-free SEI Dead li

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