A method and system to build an ir fingerprint database for the structural identification of biomolecules

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Traditionally, mass spectrometry (MS) output is the ion abundance plotted versus the ionic mass-to-charge ratio m/z. While employing only commercially available equipment, Charge Determination Analysis (CHARDA) adds a third dimension to MS, estimating for ...

Solving native structures of such large molecules, like biomolecules, is often challenging, particularly due to the potentially infinite number of non-covalent interactions with water. In this thesis, we report the use of cold ion gas-phase action spectros ...

Proteins and lipids decorated with glycans are found throughout biological entities, playing roles in biological functions and dysfunctions. Current analytical strategies for these glycan-decorated biomolecules, termed glycoconjugates, rely on ensemble-ave ...

The time-domain transients in the Fourier transform mass spectrometry (FTMS) analysis of monoclonal antibodies (mAbs) are known to exhibit characteristic isotopic beat patterns. These patterns are defined by the isotopic distributions of all gaseous mAb io ...

We present Molecular Vibration Explorer, a freely accessible online database and interactive tool for exploring vibrational spectra and tensorial lightvibration coupling strengths of a large collection of thiolated molecules. The "Gold" version of the data ...

The photoisomerization behavior of styryl 9M, a common dye used in material sciences, is investigated using tandem ion mobility spectrometry (IMS) coupled with laser spectroscopy. Styryl 9M has two alkene linkages, potentially allowing for four geometric i ...

The characterization of biomolecules plays a central role in biomedical research. The development of state-of-the-art technologies is needed to make such analyses faster, more sensitive, and more accurate. While mass spectrometry continues to play a centra ...

Routine Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) with ion detection at the unreduced (true) cyclotron frequency, instead of the reduced cyclotron frequency, has recently been demonstrated experimentally and supported computat ...

The thermo-catalytic synthesis of hydrocarbons from CO2 and H2 is of great interest for the conversion of CO2 into valuable chemicals and fuels. In this work, we aim to contribute to the fundamental understanding of the effect of alloying on the reaction y ...

The analysis of carbohydrates, or glycans, is challenging for established structure-sensitive gas-phase methods. The multitude of possible stereo-, regio- and structural isomers make them substantially more complex to ana-lyze than DNA or proteins, and no ...

Identification of isomeric amino acid residues in peptides and proteins is challenging but often highly desired in proteomics. One of the practically important cases that require isomeric assignments is that associated with single-nucleotide polymorphism s ...

Metal based anti-cancer drugs (metallodrugs) such as cisplatin are a cornerstone of cancer chemotherapy. However, development of this class of compound has been hindered by our lack of understanding of how they function. This is mainly because existing met ...

Characterizing the complex structure of such molecules with highly resolving, vacuum-based methods like scanning probe microscopy requires their transfer into the gas phase and further onto an atomically clean surface in ultrahigh vacuum without causing ad ...

We present evidence that following near-UV excitation, protonated tyrosine- or phenylalanine–containing peptides undergo intersystem crossing to produce a triplet species. This pathway competes with direct dissociation from the excited electronic state and ...

We describe a mass spectra recalibration method, which enables analysis of petroleum samples with Orbitrap FTMS. In this method, the mass calibration function is estimated on the basis of mass-to-charge ratios and abundances of internal calibrants without ...

Mass spectrometry (MS) is currently the most sensitive and selective analytical technique for routine peptide and protein structure analysis. Top-down proteomics is based on tandem mass spectrometry (MS/MS) of intact proteins, where multiply charged precur ...

A method and system to build an ir fingerprint database for the structural identification of biomolecules

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Adding Color to Mass Spectra of Biopolymers: Charge Determination Analysis (CHARDA) Assigns Charge State to Every Ion Peak

Bridging Native and Intrinsic Structures of Microhydrated Biomolecules by Cold Ion Spectroscopy

Direct observation of glycans bonded to proteins and lipids at the single-molecule level

Characterization of the Time-Domain Isotopic Beat Patterns of Monoclonal Antibodies in Fourier Transform Mass Spectrometry

Molecular Vibration Explorer: an Online Database and Toolbox for Surface-Enhanced Frequency Conversion and Infrared and Raman Spectroscopy

Photoisomerization of Linear and Stacked Isomers of a Charged Styryl Dye: A Tandem Ion Mobility Study

Analyzing glycans cleaved from a biotherapeutic protein using a combination of ion mobility spectrometry and cryogenic ion spectroscopy

Spatially-distributed cyclotron oscillators approach to FT-ICR MS at the true cyclotron frequency: Computational evaluation of sensitivity

CO2 Hydrogenation over Unsupported Fe-Co Nanoalloy Catalysts

Separation and Identification of Glycan Anomers Using Ultrahigh-Resolution Ion Mobility Spectrometry and Cryogenic Ion Spectroscopy

Method for Identification of Threonine Isoforms in Peptides by Ultraviolet Photofragmentation of Cold Ions

Development of mass spectrometric methods to understand the mechanism of action of transition metal-based anticancer compounds

Soft-landing electrospray ion beam deposition of sensitive oligoynes on surfaces in vacuum

Fragmentation mechanism of UV-excited peptides in the gas phase

Top-down and middle-down mass spectrometry structural characterization of monoclonal antibodies

Iterative Method for Mass Spectra Recalibration via Empirical Estimation of the Mass Calibration Function for Fourier Transform Mass Spectrometry-Based Petroleomics

Practical Considerations for Improving the Productivity of Mass Spectrometry-based Proteomics