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21 Newest Publications about the topic spectral databases


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Quantum chemical electron impact mass spectrum prediction for de novo structure elucidation: Assessment against experimental reference data and comparison to competitive fragmentation modeling

26-Aug-2017 | Peter R. Spackman, Björn Bohman, Amir Karton, Dylan Jayatilaka, International Journal of Quantum Chemistry, 2017

Abstract We investigate the success of the quantum chemical electron impact mass spectrum (QCEIMS) method in predicting the electron impact mass spectra of a diverse test set of 61 small molecules selected to be representative of common fragmentations and reactions in electron impact mass ...


Differential Attenuation of NMR Signals by Complementary Ion‐Exchange Resin Beads for De Novo Analysis of Complex Metabolomics Mixtures

19-May-2017 | Jiaqi Yuan, Bo Zhang, Rafael Bruschweiler, Chemistry - A European Journal, 2017

A primary goal of metabolomics is the characterization of a potentially very large number of metabolites that are part of complex mixtures. Application to biofluids and tissue samples offers insights into biochemical metabolic pathways and their role in health and disease. 1D 1H and 2D 13C‐1H ...


Optimal eigenvectors of spectral datasets: sequential selection from one set vs a collection from two sets

24-Aug-2016 | Morteza Maali Amiri, Seyed Hossein Amirshahi, Coloration Technology, 2016

In this paper, the influence of spectral datasets and the method of selection of the corresponding feature vectors on the compression and reconstruction of data is scrutinised. To fulfil this aim, two different sets of reflectance data with the least spectral similarity are selected from ...


Structure and Metabolic‐Flow Analysis of Molecular Complexity in a 13C‐Labeled Tree by 2D and 3D NMR

06-Apr-2016 | Takanori Komatsu, Risa Ohishi, Amiu Shino, Jun Kikuchi, Angewandte Chemie International Edition, 2016

Abstract Improved signal identification for biological small molecules (BSMs) in a mixture was demonstrated by using multidimensional NMR on samples from 13C‐enriched Rhododendron japonicum (59.5 atom%) cultivated in air containing 13C‐labeled carbon dioxide for 14 weeks. The resonance ...


Systematic screening and characterization of glycosides in tobacco leaves by liquid chromatography with atmospheric pressure chemical ionization tandem mass spectrometry using neutral loss scan and product ion scan

28-Sep-2015 | Li Ding, Xiaoyu Wang, Sheng Wang, Jingjing Yu, Yaqiong Qin, Xiaobing Zhang, Fuwei Xie, Journal of Separation Science, 2015

Abstract Glycosides in tobacco leaves are highly important aromatic precursors. It is necessary to reveal glycosides in tobacco leaves to improve tobacco planting and processing. This study describes a method for the systematic screening of glycosides in tobacco leaves by liquid chromatography ...


Evaluation of mass spectral library search algorithms implemented in commercial software

05-May-2015 | Andrey Samokhin, Ksenia Sotnezova, Vitaly Lashin, Igor Revelsky, Journal of Mass Spectrometry, 2015

Performance of several library search algorithms (against EI mass spectral databases) implemented in commercial software products ( acd/specdb, chemstation, gc/ms solution and ms search) was estimated. Test set contained 1000 mass spectra, which were randomly selected from NIST'08 (RepLib) mass ...


Spectral Database for Postage Stamps by Means of FT-IR Spectroscopy

26-Jul-2013 | Eleonora Imperio; Gabriele Giancane; Ludovico Valli, Analytical Chemistry, 2013

A Fourier transform infrared (FT-IR) spectroscopy study on the entire Italian postage stamps production is presented in this work. Crossing 150 years of issues from the unification of Italy until today, a time line of the major components constituting the stamps has been defined, based on the ...


δ13C analysis of amino acids in human hair using trimethylsilyl derivatives and gas chromatography/combustion/isotope ratio mass spectrometry

21-May-2013 | Yan An, Zeland Schwartz, Glen P. Jackson, Rapid Communications in Mass Spectrometry, 2013

RATIONALE To provide a simple one‐step derivatization procedure for the analysis of a wide variety of amino acids in human hair by gas chromatography/combustion/isotope ratio mass spectrometry (GC/C/IRMS). N,O‐Bis(trimethylsilyl)trifluoroacetamide (BSTFA) derivatization is already widely used ...


Testing an alternative search algorithm for compound identification with the ‘Wiley Registry of Tandem Mass Spectral Data, MSforID’

10-Apr-2013 | Herbert Oberacher, Graeme Whitley, Bernd Berger, Wolfgang Weinmann, Journal of Mass Spectrometry, 2013

A tandem mass spectral database system consists of a library of reference spectra and a search program. State‐of‐the‐art search programs show a high tolerance for variability in compound‐specific fragmentation patterns produced by collision‐induced decomposition and enable sensitive and specific ...


Automatic recalibration and processing of tandem mass spectra using formula annotation

26-Dec-2012 | Michael A. Stravs, Emma L. Schymanski, Heinz P. Singer, Juliane Hollender, Journal of Mass Spectrometry, 2012

High accuracy, high resolution tandem mass spectrometry (MS/MS) is becoming more common in analytical applications, yet databases of these spectra remain limited. Databases require good quality spectra with sufficient compound information, but processing, calibration, noise reduction and ...


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