Freeze-Dried Biomolecules:  FT-ICR Studies of the Specific Solvation of Functional Groups and Clathrate Formation Observed by the Slow Evaporation of Water from Hydrated Peptides and Model Compounds in the Gas Phase

1998 ◽  
Vol 120 (45) ◽  
pp. 11758-11765 ◽  
Author(s):  
Sang-Won Lee ◽  
Patrick Freivogel ◽  
Thomas Schindler ◽  
J. L. Beauchamp
Keyword(s):  
Gas Phase ◽  
Functional Groups ◽  
Slow Evaporation ◽  
Model Compounds ◽  
Clathrate Formation ◽  
Specific Solvation ◽  
Freeze Dried ◽  
Ft Icr

Effect of functional groups on hydrogenolysis of lignin model compounds

2016 ◽  
Vol 154 ◽  
pp. 132-138 ◽  
Author(s):  
Guodian Zhu ◽  
Xinping Ouyang ◽  
Linfeng Jiang ◽  
Yuan Zhu ◽  
Dongxue Jin ◽  
...  
Keyword(s):  
Functional Groups ◽  
Model Compounds ◽  
Lignin Model Compounds ◽  
Lignin Model

scholarly journals Functional Group Identification for FTIR Spectra Using Image-Based Machine Learning Models

2021 ◽  
Author(s):  
Abigail Enders ◽  
Nicole North ◽  
Chase Fensore ◽  
Juan Velez-Alvarez ◽  
Heather Allen
Keyword(s):  
Machine Learning ◽  
Gas Phase ◽  
Functional Groups ◽  
Functional Group ◽  
Spectroscopic Method ◽  
Group Identification ◽  
Spectroscopic Technique ◽  
Ftir Spectra ◽  
Spectral Interpretation ◽  
Time Required

<p>Fourier Transform Infrared Spectroscopy (FTIR) is a ubiquitous spectroscopic technique. Spectral interpretation is a time-consuming process, but it yields important information about functional groups present in compounds and in complex substances. We develop a generalizable model via a machine learning (ML) algorithm using Convolutional Neural Networks (CNNs) to identify the presence of functional groups in gas phase FTIR spectra. The ML models will reduce the amount of time required to analyze functional groups and facilitate interpretation of FTIR spectra. Through web scraping, we acquire intensity-frequency data from 8728 gas phase organic molecules within the NIST spectral database and transform the data into images. We successfully train models for 15 of the most common organic functional groups, which we then determine via identification from previously untrained spectra. These models serve to expand the application of FTIR measurements for facile analysis of organic samples. Our approach was done such that we have broad functional group models that inference in tandem to provide full interpretation of a spectrum. We present the first implementation of ML using image-based CNNs for predicting functional groups from a spectroscopic method.</p>

Pyrolysis behaviors of model compounds with representative oxygen-containing functional groups in coal over calcium

Fuel ◽  
2022 ◽  
Vol 310 ◽  
pp. 122247
Author(s):  
Yanpeng Ban ◽  
Lijun Jin ◽  
Fanggang Liu ◽  
Jialong Zhu ◽  
Yang Li ◽  
...  
Keyword(s):  
Functional Groups ◽  
Model Compounds

Strukur und Reaktivität von Al2Cp*+ in der Gasphase. Ein experimenteller Beitrag zur Problematik der Aluminium-Aluminium- Doppelbindung / Structure and Reactivity of Al2Cp*+ in the Gas Phase. Experiments on the Problematic Nature of the Aluminum-Aluminum-Multiple Bond

2004 ◽  
Vol 59 (11-12) ◽  
pp. 1512-1518 ◽  
Author(s):  
K. Koch ◽  
H. Schnöckel
Keyword(s):  
Double Bond ◽  
Gas Phase ◽  
Quantum Chemical Calculations ◽  
Mass Spectrometer ◽  
Quantum Chemical ◽  
Multiple Bond ◽  
New Approach ◽  
Existence And Stability ◽  
Ft Icr

The cation Al2Cp*+ descending from the tetrahedral Al4Cp*4 Cluster after using LDI as ionisation method in an FT-ICR mass spectrometer reacts with Cl2 in the gas phase. The investigation of this reaction together with quantum chemical calculations gives a new approach to the question of existence and stability of an aluminum-aluminum double bond.

Hydrogen-Bonding Interactions of (CF3)3CH and (CF3)3C−in the Gas Phase. An Experimental (FT-ICR) and Computational Study

2009 ◽  
Vol 113 (23) ◽  
pp. 6422-6429 ◽  
Author(s):  
Andrés Guerrero ◽  
Rebeca Herrero ◽  
Juan Z. Dávalos ◽  
Ivar Koppel ◽  
José-Luis M. Abboud ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Gas Phase ◽  
Computational Study ◽  
Hydrogen Bonding Interactions ◽  
Ft Icr

Dehydrogenation of Ethane by CpM+(M = Fe, Co, Ni) in the Gas Phase. An FT-ICR-MS Study

1999 ◽  
Vol 18 (1) ◽  
pp. 40-44 ◽  
Author(s):  
Dag Ekeberg ◽  
Einar Uggerud ◽  
Hung-Yu Lin ◽  
Karl Sohlberg ◽  
Henglong Chen ◽  
...  
Keyword(s):  
Gas Phase ◽  
Ft Icr Ms ◽  
Ft Icr

Gas-Phase Acidities of Cycloheptatrienes: Effects of Alkyl Groups on the Stability of Carbanions

2002 ◽  
Vol 8 (5) ◽  
pp. 359-366 ◽  
Author(s):  
Masaaki Mishima ◽  
Tomomi Kinoshita ◽  
Yoshitaka Hattori ◽  
Ken'ichi Takeuchi
Keyword(s):  
Mass Spectrometry ◽  
Fourier Transform ◽  
Gas Phase ◽  
Cyclotron Resonance ◽  
Ion Cyclotron Resonance ◽  
Charge Delocalization ◽  
Alkyl Groups ◽  
Respective Parent ◽  
The Stability ◽  
Ft Icr

The gas-phase acidities of 7-alkyl substituted cycloheptatrienes have been determined by Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometry using a proton-transfer equilibrium method, Δ G0acid (kJ mol−1): methyl 1520.0, ethyl 1516.7, n-propyl acid 1513.3, i-propyl 1512.1, n-butyl 1510.4. The effect of alkyl groups on the acidity of cycloheptatriene is linearly correlated with the polarizability parameters ( σα) of substituents, giving a ρα of–55.3 (kJ σ−1α unit). The magnitude of pa is half of that for RCH3 and is significantly larger than that for the fluorene series. These results suggest that the extent of the charge-delocalization in a carbanion plays an important role in determining the susceptibility of the stability of the carbanion to substituent polarizability effects. In addition, comparison of ρ values of acidities of a series of elemental hydrides shows that the numerical value of ρα decreases in the order, C > O ≈ N > S, and that the change of ρα is related to the stability of the respective parent anions (R = H) rather than the atomic electronegativity at the deprotonation center.

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