Intelligent geochemical interpretation of mass chromatograms:Based on convolution neural network

Gas chromatography-mass spectrometry(GC-MS)is an extremely important analytical technique that is widely used in organic geochemistry.It is the only approach to capture biomarker features of organic matter and provides the key evidence for oil-source correlation and thermal maturity determination.However,the conventional way of processing and interpreting the mass chromatogram is both timeconsuming and labor-intensive,which increases the research cost and restrains extensive applications of this method.To overcome this limitation,a correlation model is developed based on the convolution neural network(CNN)to link the mass chromatogram and biomarker features of samples from the Triassic Yanchang Formation,Ordos Basin,China.In this way,the mass chromatogram can be automatically interpreted.This research first performs dimensionality reduction for 15 biomarker parameters via the factor analysis and then quantifies the biomarker features using two indexes(i.e.MI and PMI)that represent the organic matter thermal maturity and parent material type,respectively.Subsequently,training,interpretation,and validation are performed multiple times using different CNN models to optimize the model structure and hyper-parameter setting,with the mass chromatogram used as the input and the obtained MI and PMI values for supervision(label).The optimized model presents high accuracy in automatically interpreting the mass chromatogram,with R2values typically above 0.85 and0.80 for the thermal maturity and parent material interpretation results,respectively.The significance of this research is twofold:(i)developing an efficient technique for geochemical research;(ii)more importantly,demonstrating the potential of artificial intelligence in organic geochemistry and providing vital references for future related studies.

MSC 100-MSC 101及其对MASS的要求和有关决议

海上安全委员会第100届和101届会议(MSC 100和MSC 101)围绕“海上自主水面船”(MASS)的自主等级、与MASS的海上安全和安保有关的强制性文件以及《MASS试航暂行指南》进行了讨论。MSC 101以MSC.456(101)决议通过了SOLAS修正案(2019年6月14日通过),预计2024年1月1日生效,该修正案对SOLAS的附录作出修正。文章还介绍了SOLAS修正案生效日期的推迟和规整的趋势,以及除SOLAS修正案之外的其他决议,文中列出了MSC 100和MSC 101通过的20项MSC决议。

Mass transfer model,preparation and applications of zeolite membranes for pervaporation dehydration:A review

Pervaporation(including vapor permeation) is a kind of new membrane separation technology, possessing the advantages of high efficiency, energy saving and convenient operation. It has promising application in the separation and purification of organic solvents. Dehydration is an important step in the production and recovery of organic solvents. Zeolite membranes have attracted wide attention for pervaporation dehydration due to their high separation performance and good thermal/chemical stability. So far, zeolite membranes have been preliminarily industrialized for dehydration of organic solvents. This paper reviews the recent development of zeolite membranes for pervaporation dehydration, including mass transfer models, preparation and applications of zeolite membranes. The review also discusses the current industrial applications of zeolite membranes and their future development in pervaporation.

A Mass Transfer Model for Devolatilization of Highly Viscous Media in Rotating Packed Bed

A mass transfer model for devolatilization process of highly viscous media in rotating packed bed(RPB) was developed based on penetration theory and mass conservation.Before establishing the model,some mass transfer experiments of thin film were conducted in a designed diffusion cell including vacuum and feeding system. In this study,acetone was used as the volatile organic compound(VOC) and syrup as the highly viscous media.The thickness of thin film was changed by using different liquid distributor.It was found that bubbling played an important role in the devolatilization.The correlation of diffusion coefficient of acetone in highly viscous dilute solution was proposed.The relative error between predicted and experimental data was within the range of ± 30% for diffusion coefficient of acetone in syrup.A comparison of experimental data of RPB with model indicated that the relative error was within ± 30% for efficiency of acetone removal.

Relationship Between Organ Masses and Basal Metabolic Rate (BMR) in Tree Sparrows (Passer montanus)

BMR （basal metabolic rate）, body mass and organ masses of tree sparrows （Passer montanus） were measured to analyze the correlation between organ masses and BMR in tree sparrows, and to evaluate the underlying physiological causes of difference in BMR. Adult tree sparrows were live-trapped by mist net in Qiqihar City, Heilongjiang Province （47°29′N, 124°02′E）. The closed circuit respirometer was used to measure the metabolic rate （MR）, and controlled the ambient temperature by using a water bath （±0.5℃）. Body masses were measured to the nearest 0.01 g before and after BMR measurements with a Sartorius balance （model BT25S）. The mean value was recorded as body mass. Wet and dry masses of several organs were measured, too. BMR was （4.276± 0.385） mL O2/（g·h） and mean body mass was （18.522±0.110） g. Since not all the variables were normal distributed, a log10- transformation of those variables was employed to linearize them, prior to analyses. Simple regression analyses indicated that most organ masses showed a significant high correlation with body mass. Both the small intestine and rectum masses were notable exception to that trend. The body-mass-adjusted residual analysis showed that only the kidney wet mass, brain mass, stomach mass, small mass and rectum wet mass correlated with BMR. In addition, correlations between several organ masses and BMR were observed. Because of the inter-correlations of organ masses, a principal component analysis （PCA） was performed to redefine the morphological variability. The first four components whose eigenvalues were greater than 1 could explain 75.2% variance of BMR. The first component, whose proportion reached 30.19%, was affected mainly by stomach mass, small intestine mass and rectum mass. Therefore, the results supported the hypothesis that BMR was controlled by some ＂expensive metabolic＂ organs

Characterization of Organic Aerosols in Beijing Using an Aerodyne High-Resolution Aerosol Mass Spectrometer

Fine particle of organic aerosol （OA）, mostly arising from pollution, are abundant in Beijing. To achieve a better un- derstanding of the difference in OA in summer and autumn, a high-resolution time-of-flight aerosol mass spectrometer （HR- ToF-AMS, Aerodyne Research Inc., USA） was deployed in urban Beijing in August and October 2012. The mean OA mass concentration in autumn was 30 4-30 μg m-3, which was higher than in summer （13 4-6.9 μg m-3）. The elemental anal- ysis found that OA was more aged in summer （oxygen-to-carbon （O/C） ratios were 0.41 and 0.32 for summer and autumn, respectively）. Positive matrix factorization （PMF） analysis identified three and five components in summer and autumn, re- spectively. In summer, an oxygenated OA （OOA）, a cooking-emission-related OA （COA）, and a hydrocarbon-like OA （HOA） were indentified. Meanwhile, the OOA was separated into LV-OOA （low-volatility OOA） and SV-OOA （semi-volatile OOA）; and in autumn, a nitrogen-containing OA （NOA） was also found. The SOA （secondary OA） was always the most important OA component, accounting for 55% of the OA in the two seasons. Back trajectory clustering analysis found that the origin of the air masses was more complex in summer. Southerly air masses in both seasons were associated with the highest OA loading, while northerly air masses were associated with the lowest OA loading. A preliminary study of OA components, especially the POA （primary OA）, in different periods found that the HOA and COA all decreased during the National Day holiday period, and HOA decreased at weekends compared with weekdays.

Seasonal phenotypic flexibility in body mass,basal thermogenesis,and tissue oxidative capacity in the male Silky Starling(Sturnus sericeus)

Background: Acclimatization to winter conditions is an essential prerequisite for the survival of small birds in the northern temperate zone.Changes in photoperiod,ambient temperature and food availability trigger seasonal physiological and behavioral acclimatization in many passerines.Seasonal trends in metabolic parameters are well known in avian populations from temperate environments;however,the physiological and biochemical mechanisms underlying these trends are incompletely understood.In this study,we used an integrative approach to measure variation in the thermogenic properties of the male Silky Starling(Sturnus sericeus) at different levels or organization,from the whole organism to the biochemical.We measured body mass(Mb),basal metabolic rate(BMR),energy budget,the mass of selected internal organs,state 4 respiration and cytochrome c oxidase(COX) activity in the heart,liver and muscle.Methods: Oxygen consumption was measured using an open-circuit respirometry system.The energy intake of the birds were then determined using an oxygen bomb calorimeter.Mitochondrial state 4 respiration and COX activity in heart,liver and pectoral muscle were measured with a Clark electrode.Results: The results suggest that acclimatization to winter conditions caused significant change in each of the measured variables,specifically,increases in Mb,organ mass,BMR,energy intake and cellular enzyme activity.Furthermore,BMR was positively correlated with body mass,energy intake,the mass of selected internal organs,state 4 respiration in the heart,liver and muscle,and COX activity in the heart and muscle.Conclusions: These results suggest that the male Silky Starling's enhanced basal thermogenesis under winter conditions is achieved by making a suite of adjustments from the whole organism to the biochemical level,and provide further evidence to support the notion that small birds have high phenotypic plasticity with respect to seasonal changes.

Computer simulation of coal organic mass structure and its sorption properties

Structural model of C100H79O7NS coal organic mass was obtained within density functional theory in the localized orbital basis set using the B3LYP hybrid functional. The model was compared with the known experimental data for coal of different grades and its sorption properties were studied with respect to CH4, CO2 and H2O. It has been shown that macromolecule of coal organic mass has bulk structure with a pore inside it. Interaction between coal and CH4 molecules consists of typical physical adsorption with oligomer formation on the pore border, physical adsorption with elements of chemical adsorption was also observed between coal and H2O molecules. Interaction between coal and H2O molecules included both physical and chemical adsorbion.

Short photoperiod increases energy intake, metabolic thermogenesis and organ mass in silky starlings Sturnus sericeus

Environmental cues play important roles in the regulation of an animal＇s physiology and behavior. One such cue, photoperiod, plays an important role in the seasonal acclimatization of birds. It has been demonstrated that an animal＇s body mass, basal metabolic rate （BMR）, and energy intake, are all affected by photoperiod. The present study was designed to examine photoperiod induced changes in the body mass, metabolism and metabolic organs of the silky starling, Stumus sericeus. Captive silky starlings increased their body mass and BMR during four weeks of acclimation to a short photoperiod. Birds acclimated to a short photopedod also increased the mass of certain organs （liver, gizzard and small intestine）, and both gross energy intake （GEl） and digestible energy intake （DEI）, relative to those acclimated to a long photoperiod. Furthermore, BMR was positively correlated with body mass, liver mass, GEl and DEI. These results suggest that silky starlings increase metabolic thermogenesis when exposed to a short photoperiod by increasing their body and metabolic organ mass, and their GEl and DEI. These findings support the hypothesis that bird species from temperate climates typically display high phenotypic flexibility in thermogenic capacity.

Changes in oral trace gas concentrations following orthognathic surgery and intermaxillary fixation: a case study using selected ion flow tube mass spectrometry

Orthognathic surgery is frequently accompanied by intermaxillary fixation. Intermaxillary fixation impedes the maintenance of effective oral hygiene and prolonged fixation can result in periodontal disease. A potential shorter term effect is the generation of oral malodour. It is unclear, however, as to how the production of malodorous compounds in the oral cavity is altered post-surgery. Oral air concentration of sulphur containing compounds, short chain organic acids, ammonia, isoprene and acetone were measured using selected ion flow tube-mass spectrometry in a patient who had undergone orthognathic surgery with subsequent intermaxillary fixation. Total sulphide levels rose approximately 5-fold during fixation with metal ties, with smaller increases recorded for the other compounds measured with the exception of isoprene which remained close to baseline levels. Organic acid levels declined markedly once elastic ties had replaced metal ties, with a lesser reduction being observed in sulphide levels, with both declining further after the commencement of a chlorhexidinecontaining mouthwash. These data suggest that bacterial generation of a variety of malodorous compounds increases markedly following intermaxillary fixation. This single case also suggests that the use of elastic ties and effective oral hygiene techniques, including the use of chlorhexidine mouthwash, may help ameliorate such post-surgical effects.

Vacuum Ultraviolet Free-Electron Laser Photoionization Mass Spectrometry of Alpha-pinene Ozonolysis

α-pinene is the most abundant monoterpene that represents an important family of volatile organic compounds.Molecular identification of key transient compounds during theα-pinene ozonolysis has been proven to be a challenging experimental target because of a large number of intermediates and products involved.Here we exploit the recently developed hybrid instruments that integrate aerosol mass spectrometry with a vacuum ultraviolet free-electron laser to study theα-pinene ozonolysis.The experiments ofα-pinene ozonolysis are performed in an indoor smog chamber,with reactor having a volume of 2 m^(3) which is made of fluorinated ethylene propylene film.Distinct mass spectral peaks provide direct experimental signatures of previously unseen compounds produced from the reaction ofα-pinene with O_(3).With the aid of quantum chemical calculations,plausible mechanisms for the formation of these new compounds are proposed.These findings provide crucial information on fundamental understanding of the initial steps ofα-pinene oxidation and the subsequent processes of new particle formation.

An Analysis of the Party’s Mass Organizing Power Under the New Situation

The mass organizing power is a distinctive feature of the Communist Party of China,an important criterion to test the nature of the proletarian party,and an essential condition to transform the Party’s organizational advantages into strength superiority.In order to improve the mass organizing power,on the basis of giving full play to the traditional advantages,we’re required to carry out the mass line,and from the perspective of political construction,highlight political functions,strengthening work practices and organization system,taking advantage of technologies,promoting capacity,and intensifying the sense of responsibility,thus to provide a steady stream of power for the great rejuvenation of the Chinese nation.

Rickettsia-like organism infection associated with mass mortalities of blood clam, Tegillarca granosa, in the Yueqing Bay in China

A series of mass mortalities of the cultured blood clam, Tegillarca granosa, occurred in the Yueqing Bay of China from 2005 to 2009. An obligate intracellular prokaryote, designated as rickettsia-like organism （RLO）, was frequently found in the moribund or dead blood clam sample during ultra- structural examination. These organisms were usually round, ellipsoid or occasionally dumbbell- shaped, ranged from approximately 0.28 to 0.71 #m in size and had a trilaminar cell wall. Two reproductive modes of organisms, transverse binary fission and budding, were observed. The or- ganisms were able to form eosinophilic inclusions. Most inclusions were found within epithelial and connective tissues of the mantle, gills and digestive tube. The biological and morphological char- acteristics indicate that these organisms may belong to the family Rickettsiaceae. RLOs exhibited significant pathogenicity. Cytopathological examinations revealed extensive necrosis and destruc- tion in the infected cell. The degree of tissue destruction was positively related to the number of RLO inclusions in the tissues, and the cytopathological effects were positively related to the number of intracellular RLO. RLOs and their inclusions were discovered throughout different disease areas and in different time periods. The infection intensity of the RLOs was positively correlated with the mortality rate of clams. Therefore, RLO infection might be associated with mass mortalities of cultured blood clams in the Yueqing Bay.

Influence of Basicity on the Formation of Cluster Ions/Adduct Ions for Organic Ammonium Halides by Positive Secondary Ion Mass Spectrometry

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High-Resolution Mass Spectroscopy for Revealing the Charge Storage Mechanism in Batteries: Oxamide Materials as an Example

The pursuit of high-performance electrode materials is highly desired to meet the demand of batteries with high energy and power density.However,a deep understanding of the charge storage mechanism is always challenging,which limits the development of advanced electrode materials.Herein,high-resolution mass spectroscopy(HR-MS)is employed to detect the evolution of organic electrode materials during the redox process and reveal the charge storage mechanism,by using small molecular oxamides as an example,which have ortho-carbonyls and are therefore potential electrochemical active materials for batteries.The HR-MS results adequately proved that the oxamides could reversibly store lithium ions in the voltage window of 1.5–3.8 V.Upon deeper reduction,the oxamides would decompose due to the cleavage of the C–N bonds in oxamide structures,which could be proved by the fragments detected by HR-MS,^(1)H NMR,and the generation of NH_(3)after the reduction of oxamide by Li.This work provides a strategy to deeply understand the charge storage mechanism of organic electrode materials and will stimulate the further development of characterization techniques to reveal the charge storage mechanism for developing high-performance electrode materials.

Studies on mass attenuation coefficients for some body tissues with different medical sources and their validation using Monte Carlo codes

The mass attenuation coefficients of the breasts,lungs,kidneys,pancreas,liver,eye lenses,thyroid,brain,ovary,heart,large intestines,blood,skin,spleen,muscle,and cortical bone were measured at different sources(i.e.,0.021,0.029,0.03,0.14,0.218,0.38,0.412,0.663,0.83,and 1.25 MeV)using various methods including the Monte Carlo N-particle transport code(MCNP),the geometry and tracking code(GEANT4),and theoretical approach described in this study.Mass attenuation coefficients were also compared with the values from the national institute of standards and technology(NIST-XCOM).The values obtained were similar to those obtained using NISTXCOM.Our results show that the theoretical method is quite convenient in comparison with GEANT4 and MCNP in the calculation of the mass attenuation coefficients of the human body samples applied when compared with the NIST values and demonstrated an acceptable difference.

Seasonal Variations of Terrestrial OC Sources in Aerosols over the East China Sea: The Influence of Long-Range Air Mass Transport

Aerosols represent an important source of terrestrial organic carbon(OC)from the East Asian continent to the China marginal seas,thus their provenance and transport play important roles in the global carbon cycle.Fifty samples of total suspended particle were collected seasonally from the nearshore Huaniao Island(HNI)in East China Sea(ECS)from April 2018 to January 2019;and they were analyzed for total organic carbon(TOC)content and stable carbon isotope(δ^(13)C),as well as terrestrial bio-markers including n-alkanes(C_(20)-C_(33)),n-alkanols(C_(20)-C32)and n-fatty acids(n-FAs,C_(20)-C30),to distinguish the seasonal variabili-ties of terrestrial OC sources and reveal the influence of the long-range air mass transport on these sources.The TOC-δ^(13)C values(range from−27.3‰to−24.3‰)and molecular distributions of terrestrial biomarkers both suggested that terrestrial OC contribu-tions to aerosols had significant seasonal variations.The source indices of terrestrial biomarkers(e.g.,Fossil%=82.8%for n-alkanes)revealed that the fossil fuel OC contributions,including coal burning and vehicular emission,were higher in winter,mainly because of the long-range air mass transport from the north of the East Asian continent.The terrestrial plant OC contributions were higher in summer(e.g.,Wax%=32.4%for n-alkanes),likely due to local vegetation sources from HNI and East Asian continental air masses.Cluster analysis of air mass backward-trajectories clearly showed that transport pathway plays an important role in determining the organic constituents of aerosols in China marginal seas.A comparison of these terrestrial OC contributions from different air mass origins suggested that fossil fuel OC showed less variations among various air mass origins from northern China in winter,while terrestrial plant OC sources from northern and southern China in summer contributed more than that from the air masses transported through the ECS.These results provided a basis for future quantification of terrestrial OC from different origins in marine aerosols,by combining biomarker index and carbon isotopes.

微波消解-电感耦合等离子体质谱法同时测定有机肥料中9种有毒有害元素的含量

提出了微波消解-电感耦合等离子体质谱法(ICP-MS)同时测定有机肥料中As、Cd、Co、Cr、Ni、Pb、Sb、Tl、V等9种有毒有害元素含量的方法。取0.10 g有机肥料样品于聚四氟乙烯微波消解罐中,以2.5 mL盐酸、7.5 mL硝酸和2.0 mL氢氟酸为混合酸进行微波消解。消解结束后,于140℃赶酸,然后加入1.0 mL 50%(体积分数)硝酸溶液,再用水定容至50 mL,摇匀,过滤,取滤液待测,在线加入混合内标溶液。结果表明:9种元素标准曲线的线性范围均为2~100μg·L^(-1),方法检出限(3s)为0.59~66.75μg·kg^(-1);按照标准加入法对典型有机肥料样品进行回收试验,9种元素测定值的相对标准偏差(n=7)为2.0%~3.5%,回收率为81.5%~112%。

基于GC-IMS和GC-MS技术结合化学计量法分析干燥方式对香椿挥发性成分的影响

为研究干燥方式对香椿挥发性风味物质的影响,利用气相色谱-离子迁移谱技术(gaschromatography-ion mobility spectrometry,GC-IMS)和气相色谱-质谱联用技术(gas chromatography-mass spectrometry,GC-MS)、相对香气活性值(relative odor activity value,ROAV)对真空冷冻干燥、热泵干燥、热风干燥、微波真空干燥的香椿样品进行挥发性成分分析,并进一步结合化学计量方法主成分分析(principal component analysis,PCA)和偏最小二乘判别分析(partial least squares-discriminant analysis,PLS-DA),探究样品间挥发性成分的差异性。结果表明,通过GC-IMS检测到78个峰,鉴定出59种化合物。通过GC-MS鉴定出94种挥发性化合物,主要挥发性成分是硫化物、烯烃类和醛类。经过干燥后总挥发性化合物的含量显著降低。通过ROAV法确定了(E,Z)-二-1-丙烯基二硫化物、2-巯基-3,4-二甲基-2,3-二氢噻吩、正己醛、2-己烯醛、丁香酚等为香椿样品中关键香气化合物。PCA和PLS-DA结果表明,不同干燥方式的样品与新鲜样品有明显的分离,彼此之间也有明显的区别。鲜样和真空冷冻干燥样品为一组,其他3个干燥香椿样品为一组。根据变量投影重要性(variable importance in projection,VIP)得分共筛选出10种(VIP>1)标志挥发性化合物。干燥方式对香椿风味特性影响显著,真空冷冻干燥组与鲜样最为接近,考虑实际应用热泵干燥为香椿最适宜的脱水方式。本研究为热加工过程中风味品质控制提供一定的理论参考。

Use of a TG-Bridge/Mass Spectrometry Method for On-line Monitoring the Emissions of Pine Needles Combustion

森林火灾排放物主要包含气体、挥发性有机化合物(VOCs)、和半挥发性有机化合物(SVOCs),这些物质会严重威胁消防队员和居民的健康。森林火灾烟气是一种包含固体颗粒、液体和气体化合物的复杂混合物。在火前锋附近(靠近消防队员)或者离火前锋很远(但靠近居民)的地方,当苯、甲苯、烯烃等有机化合物的浓度超过各健康安全组织规定的极限值,就可能对健康产生影响。本文给出了一种使用室内热重桥 质谱联用对炉内松针燃烧实验进行火前锋排放物在线监测的新方法。该燃烧实验被认为含氧量较低,这是真实森林火灾中通常的情形。使用这种方法测量得到的苯和甲苯的最大浓度分别是1050和2050ppm。CO2的最大浓度超过10.000ppm。