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Spice oleoresin industry survives covid-19 scare

By economictimes.indiatimes.com
Published On :: 2020-05-04T11:05:56+05:30

Indian spice oleoresins, widely used for natural colours and flavours in the food products, currently dominate the world market with over Rs 2,000 crore export. A few companies based in Kerala account for a major share of the world spice oleoresin market.


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[ASAP] Steering Molecular Dynamics Simulations of Membrane-Associated Proteins with Neutron Reflection Results

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Published On :: Tue, 21 Apr 2020 04:00:00 GMT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00136


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[ASAP] Relativistic Two-Component Multireference Configuration Interaction Method with Tunable Correlation Space

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Published On :: Tue, 21 Apr 2020 04:00:00 GMT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01290


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[ASAP] Dissecting the Dynamics during Enzyme Catalysis: A Case Study of Pin1 Peptidyl-Prolyl Isomerase

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Published On :: Tue, 21 Apr 2020 04:00:00 GMT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01279


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[ASAP] The ONIOM/PMM Model for Effective Yet Accurate Simulation of Optical and Chiroptical Spectra in Solution: Camphorquinone in Methanol as a Case Study

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Published On :: Tue, 21 Apr 2020 04:00:00 GMT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00124


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[ASAP] Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C<sub>36</sub> Fullerene and an Iron Porphyrin Model Complex

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Published On :: Wed, 22 Apr 2020 04:00:00 GMT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00055


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[ASAP] Insight into the Origin of Chiral-Induced Spin Selectivity from a Symmetry Analysis of Electronic Transmission

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Published On :: Wed, 22 Apr 2020 04:00:00 GMT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01078


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[ASAP] <sup>13</sup>C NMR Relaxation Analysis of Protein GB3 for the Assessment of Side Chain Dynamics Predictions by Current AMBER and CHARMM Force Fields

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Published On :: Thu, 23 Apr 2020 04:00:00 GMT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00050


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[ASAP] Bottom-Up Nonempirical Approach To Reducing Search Space in Enzyme Design Guided by Catalytic Fields

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Published On :: Thu, 23 Apr 2020 04:00:00 GMT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00139


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[ASAP] Quantitative Prediction of the Structure and Viscosity of Aqueous Micellar Solutions of Ionic Surfactants: A Combined Approach Based on Coarse-Grained MARTINI Simulations Followed by Reverse-Mapped All-Atom Molecular Dynamics Simulations

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Published On :: Thu, 23 Apr 2020 04:00:00 GMT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00229


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[ASAP] Theoretical Infrared Spectra: Quantitative Similarity Measures and Force Fields

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Published On :: Thu, 23 Apr 2020 04:00:00 GMT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00126


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[ASAP] Kernel-Based Machine Learning for Efficient Simulations of Molecular Liquids

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Published On :: Fri, 24 Apr 2020 04:00:00 GMT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01256


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[ASAP] Exploiting a Mechanical Perturbation of a Titin Domain to Identify How Force Field Parameterization Affects Protein Refolding Pathways

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Published On :: Fri, 24 Apr 2020 04:00:00 GMT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00080


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[ASAP] Further Optimization and Validation of the Classical Drude Polarizable Protein Force Field

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Published On :: Mon, 27 Apr 2020 04:00:00 GMT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00057


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[ASAP] Calculation of Anharmonic IR and Raman Intensities for Periodic Systems from DFT Calculations: Implementation and Validation

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Published On :: Tue, 28 Apr 2020 04:00:00 GMT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01061


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[ASAP] Accurate and Efficient Prediction of NMR Parameters of Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method

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Published On :: Wed, 29 Apr 2020 04:00:00 GMT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01298


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[ASAP] Predicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte Carlo

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Published On :: Wed, 29 Apr 2020 04:00:00 GMT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00070


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[ASAP] Polarizable Molecular Dynamics Simulations of Two <italic toggle="yes">c-kit</italic> Oncogene Promoter G-Quadruplexes: Effect of Primary and Secondary Structure on Loop and Ion Sampling

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Published On :: Thu, 30 Apr 2020 04:00:00 GMT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00191


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[ASAP] Benchmarking Correlated Methods for Frequency-Dependent Polarizabilities: Aromatic Molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2), and SOPPA(CCSD) Methods

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Published On :: Thu, 30 Apr 2020 04:00:00 GMT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01300


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[ASAP] Comparison of Spin-Flip TDDFT-Based Conical Intersection Approaches with XMS-CASPT2

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Published On :: Mon, 04 May 2020 04:00:00 GMT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b00917


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[ASAP] Stability of Two-Quartet G-Quadruplexes and Their Dimers in Atomistic Simulations

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Published On :: Mon, 04 May 2020 04:00:00 GMT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01068


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[ASAP] Direct Unconstrained Variable-Metric Localization of One-Electron Orbitals

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Published On :: Tue, 05 May 2020 04:00:00 GMT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01286


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[ASAP] Efficient Analytic Second Derivative of Electrostatic Embedding QM/MM Energy: Normal Mode Analysis of Plant Cryptochrome

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Published On :: Tue, 05 May 2020 04:00:00 GMT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01145


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[ASAP] Balancing Density Functional Theory Interaction Energies in Charged Dimers Precursors to Organic Semiconductors

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Published On :: Tue, 05 May 2020 04:00:00 GMT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01193


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[ASAP] Binding Dynamics of siRNA with Selected Lipopeptides: A Computer-Aided Study of the Effect of Lipopeptides’ Functional Groups and Stereoisomerism

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Published On :: Wed, 06 May 2020 04:00:00 GMT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01261


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[ASAP] Predicting Reactive Cysteines with Implicit-Solvent-Based Continuous Constant pH Molecular Dynamics in Amber

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Published On :: Wed, 06 May 2020 04:00:00 GMT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00258


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[ASAP] Generalized Moment Correction for Long-Ranged Electrostatics

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Published On :: Thu, 07 May 2020 04:00:00 GMT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01003


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[ASAP] Electronic Structure of Multicomponent Organic Molecular Materials: Evaluation of Range-Separated Hybrid Functionals

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Published On :: Fri, 08 May 2020 04:00:00 GMT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00138


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[ASAP] Artificial Neural Networks Applied as Molecular Wave Function Solvers

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Published On :: Fri, 08 May 2020 04:00:00 GMT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01132


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[ASAP] Generalized Form for Finite-Size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics Simulation

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Published On :: Fri, 08 May 2020 04:00:00 GMT

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00268


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Govt revises discharge policy for Covid patients

By timesofindia.indiatimes.com
Published On :: Sat, 09 May 2020 05:39:13 GMT

Coronavirus patients developing severe illness or having compromised immunity will have to test negative through RT-PCR test before being discharged, the health ministry said on Friday in its revised discharge policy for Covid-19 cases. Earlier, a patient was considered fit to be discharged if he/she tested negative on day 14 and then again in a span of 24 hours.


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The high-accuracy prediction of carbon content in semi-coke by laser-induced breakdown spectroscopy

By feeds.rsc.org
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J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/C9JA00443B, Paper
Xiangjun Xu, Angze Li, Xianshuang Wang, Chunjie Ding, Suling Qiu, Yage He, Tianqi Lu, Feng He, Bingsuo Zou, Ruibin Liu
LIBS technology is used in the realization process of semi-coke detection.
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Atomic fluorescence spectrometry for ultrasensitive determination of bismuth based on hydride generation – the role of excitation source, interference filter and flame atomizers

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J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/D0JA00043D, Paper
Barbora Štádlerová, Marta Kolrosová, Jiří Dědina, Stanislav Musil
A method of highly sensitive bismuth determination by hydride generation coupled with in-house assembled non-dispersive atomic fluorescence spectrometry was developed.
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Diagnostics of laser induced plasmas at late delay times

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J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/C9JA00439D, Paper
L. J. Martino, C. A. D'Angelo
Implementation of the plasma diagnostic method to estimate the evolution of temperature and electronic density at advanced postbreakdown times.
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‘Blind time’ – current limitations on laser ablation multi-collector inductively coupled plasma mass spectrometry (LA-MC-ICP-MS) for ultra-transient signal isotope ratio analysis and application to individual sub-micron sized uranium particles

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J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/D0JA00066C, Paper
Grant Craig, Matthew S. A. Horstwood, Helen J. Reid, Barry L. Sharp
Gaps in acquisition between integration times for MC-ICP-MS can introduce isotope ratio bias with a mixed detector array.
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Iso-Compass: new freeware software for isotopic data reduction of LA-MC-ICP-MS

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J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/D0JA00084A, Technical Note
Wen Zhang, Zhaochu Hu, Yongsheng Liu
New freeware, Iso-Compass, is developed specifically to process the isotope data from LA-MC-ICP-MS and MC-ICP-MS.
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Re-examination of complexation behaviors of V(V) and V(IV): experimental investigation and theoretical simulation

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J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/D0JA00018C, Paper
Hong-Yi Li, Dan-Qing Li, Yang Yang, Xie Zhang, Jiang Diao, Bing Xie
This work has corrected the assumed over-assessed stability constants and tensioned stereo structures of V–EDTA complexes.
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Inductively coupled plasma mass spectrometry coupled to cation exchange chromatography for the determination of trace nickel in alkaline electrolyte

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J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/D0JA00071J, Technical Note
Lukas Miner, Diane Beauchemin
Cone corrosion by alkaline solutions with flow injection is prevented using cation-exchange chromatography coupled to inductively coupled plasma mass spectrometry.
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Development of a method for the direct determination of fluorine in solid samples using electrothermal vaporization coupled to inductively coupled plasma optical emission spectrometry

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J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/D0JA00079E, Technical Note
Patricia Maung, Diane Beauchemin
ETV-ICPOES in atomic emission mode allows the direct determination of as low as 30 μg kg−1 fluorine in solid samples.
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Laser-induced breakdown spectroscopy (LIBS) spectra interpretation and characterization using parallel factor analysis (PARAFAC): a new procedure for data and spectral interference processing fostering the waste electrical and electronic equipment (WEEE)

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J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/D0JA00026D, Paper
Jeyne Pricylla Castro, Edenir Rodrigues Pereira-Filho, Rasmus Bro
For the first time, PARAFAC was used to interpret and characterize LIBS spectra, providing the pure spectra, the signal profile and relative concentration of base and noble elements present on a printed circuit board from the hard disk.
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Interaction of nanoparticle properties and X-ray analytical techniques

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J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/D0JA00049C, Paper
Rainer Unterumsberger, Philipp Hönicke, Yves Kayser, Beatrix Pollakowski-Herrmann, Saeed Gholhaki, Quanmin Guo, Richard E. Palmer, Burkhard Beckhoff
In this work, Pt–Ti core–shell nanoparticles were characterized using reference-free X-ray fluorescence analysis and used for the investigation of the modification of the X-Ray Standing Wave (XSW) field intensity with increasing NP surface coverage.
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Portable Photochemical Vapor Generation-Microwave Plasma Optical Emission Spectrometer

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J. Anal. At. Spectrom., 2020, Accepted Manuscript
DOI: 10.1039/D0JA00104J, Technical Note
Yujia Deng, Wen Zeng, Xiaoming Jiang, Xiandeng Hou
A low power microwave plasma torch as an excitation source was combined with photochemical vapor generation (PVG) and a miniaturized charge-coupled device to construct a portable optical emission spectrometer. The...
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Rapid determination of Ba isotope compositions for barites using H2O-extraction method and MC-ICP-MS

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J. Anal. At. Spectrom., 2020, Accepted Manuscript
DOI: 10.1039/D0JA00078G, Paper
Lan-Lan Tian, Ying-Zeng Gong, Wei Wei, Jin-Ting Kang, Hui-Min Yu, Fang Huang
This study presents a rapid and simple method of high precision Ba isotope measurement for barite using H2O extraction. The main challenge for analyzing Ba isotope composition of barite is...
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Secondary Ion Mass Spectrometry for Biological Applications

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J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/D0JA90020F, Editorial
Dirk Schaumlöffel
Dirk Schaumlöffel introduces the JAAS themed collection on Secondary Ion Mass Spectrometry for Biological Applications.
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The matrix effect in TOF-SIMS analysis of two-element inorganic thin films

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J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/C9JA00428A, Paper
Agnieszka Priebe, Tianle Xie, Gerhard Bürki, Laszlo Pethö, Johann Michler
Investigation of the matrix effect in Zr-based two-element alloys under continuous bombardment of a Ga+ primary ion beam in a study of ionization probability towards exploring the potential and limitations of gas-assisted TOF-SIMS.
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Ultra-sensitive determination of antimony valence by solution cathode glow discharge optical emission spectrometry coupled with hydride generation

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J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/D0JA00009D, Paper
Mingyue Zhao, Xiaoxu Peng, Bingcheng Yang, Zheng Wang
An ultra-sensitive solution cathode glow discharge-optical emission spectrometry (SCGD-OES) method coupled with hydride generation (HG) for the determination of antimony valence is described.
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High performance method for the accurate and precise determination of silicon isotopic compositions in bulk silicate rock samples using laser ablation MC-ICP-MS

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J. Anal. At. Spectrom., 2020, Accepted Manuscript
DOI: 10.1039/D0JA00036A, Paper
Chenxi Zhang, He Zhao, Wen Zhang, Tao Luo, Ming Li, Keqing Zong, Yongsheng Liu, Zhaochu Hu
MC-ICP-MS has become one of the most powerful analytical methods for Si isotopes in bulk liquid and solid samples in the past decade. Laser ablation provides direct sampling of solid...
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A total consumption (up to 75 μL min−1) infrared-heated sample introduction system for inductively coupled plasma optical emission spectrometry

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J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/D0JA00068J, Paper
Ahmed Al Hejami, Mirah J. Burgener, John Burgener, Diane Beauchemin
A compact infrared-heated sample introduction system provides similar analytical performance with higher robustness and faster washout than commercially available nebulization systems.
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Atomic spectrometry update: review of advances in atomic spectrometry and related techniques

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J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/D0JA90015J, Atomic Spectrometry Update
E. Hywel Evans, Jorge Pisonero, Clare M. M. Smith, Rex N. Taylor
This review covers advances in atomic spectrometric techniques, including atomic emission, absorption, fluorescence and mass spectrometry. Material on speciation and coupled techniques is not covered as this is included in a separate ASU review.
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High-resolution atomic structure of rubidium compounds in L X-ray spectral lines: a promising explores for chemical analysis

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J. Anal. At. Spectrom., 2020, Accepted Manuscript
DOI: 10.1039/D0JA00063A, Paper
Harpreet Singh Kainth
The outcomes of X-ray fluorescence (XRF) analysis have been made an immense influence on the chemical profiles in various materials used for industrial and medical purposes. In the beginning of...
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