"Mass calibration"

In the development of biotherapeutics, a thorough understanding of a molecule's product quality attributes (PQAs) and their effect on structure-function relationships and long-term stability is essential for ensuring the safety and efficacy of the product. First published in 2015, the multi-attribute method (MAM), based on LC-MS peptide mapping and automation principles, can be used to support biotherapeutic process and product development. The MAM provides simultaneous site-specific detection, identification, quantitation, and quality control monitoring of selected PQAs...

The aim of this study was to introduce a powerful coupling of Liquid Adsorption Chromatography (LAC) and Diffusion-Ordered Spectroscopy (DOSY) for comprehensive structure analysis. This new hyphenation approach facilitated the simultaneous separation of a polymer mixture and the determination of molar masses within a single 3D experiment. The online coupling of High-Performance Liquid Chromatography (HPLC) and two-dimensional DOSY-NMR will be called 3D-LAC-NMR-DOSY experiment. Our methodology enabled the chromatographic separation of analytes based on their chemical heterogeneity, and provided accurate molar masses of the analytes through 2D-DOSY...

Environmental noise control is a major health and social issue. Numerous environmental policies require local authorities to draw up noise maps to establish an inventory of the noise environment and then propose action plans to improve its quality. In general, these maps are produced using numerical simulations, which may not be sufficiently representative, for example, concerning the temporal dynamics of noise levels. Acoustic sensor measurements are also insufficient in terms of spatial coverage. More recently, an alternative approach has been proposed, consisting of using citizens as data producers by using smartphones as tools of geo-localized acoustic measurement...

Dissolved organic matter (DOM) represents one of the largest active organic carbon pools in the global carbon cycle. Although extensively studied, only <10% of DOM has been chemically characterized into individual dissolved compounds due to its molecular complexity. This study introduced a more comprehensive DOM characterization method by coupling both ion chromatography (IC) and liquid chromatography (LC) with high mass accuracy and resolution mass spectrometry. We presented a new on-the-fly mass calibration of the Orbitrap technique by utilizing the "lock mass" function in the Orbitrap Fusion Tribrid mass spectrometer (OT-FTMS), which assures high mass accuracy at every scan by a postcolumn introduction of internal labeled standards...

Salt cluster ions produced by electrospray ionization are used for mass calibration and fundamental investigations into cluster stability and charge separation processes. However, previous studies have been limited to relatively small clusters owing to the heterogeneity associated with large, multiply-charged clusters that leads to unresolved signals in conventional m / z spectra. Here, charge detection mass spectrometry is used to measure both the mass and charge distributions of positively charged clusters of KCl, CaCl2 , and LaCl3 with masses between ∼1 and 10 MDa by dynamically measuring the energy per charge, m / z , charge, and mass of simultaneously trapped individual ions throughout a 1 s trapping time...

An international collaborative study was run within the framework of the Biological Standardisation Programme (BSP) of the Council of Europe and the Commission of the European Union to establish replacement batches for European Pharmacopoeia (Ph. Eur.) Heparin Low-Molecular-Mass (LMM) for calibration Chemical Reference Substance batch 3 (CRS3) used for the characterisation of LMM heparins by high performance size-exclusion chromatography. Two candidate batches (A, cCRS4 and B, cCRS5) were filled using the same material as the existing official calibrants, adopted with either an assigned number-average molecular mass (Mna) or a broad standard table (BST)...

It will be shown how diffusion-ordered spectroscopy (DOSY) can produce a universal calibration of molar mass dependences of polymers compared to size exclusion chromatography (SEC) or recently published DOSY methods. Whereas SEC can deliver only structure-independent universal calibrations for a particular solvent, DOSY was used for creating solvent-independent calibrations for a certain polymer. Now, we can demonstrate a universal calibration method that generates both a structure- and solvent-independent molar mass calibration...

Modern time-of-flight mass spectrometer instruments exhibit excellent mass accuracy in the parts per billion range. At this level, mass calibration methods should consider potential distortions in the basic calibration. Factors which can cause distortions are to be under control. We have analytically modeled and numerically verified the influence of the main causes of mass calibration distortions, including the uncompensated dependence of flight time on the starting position, spatial gradient of the accelerating field, and overshooting at the rising edge of the accelerating pulse...

RATIONALE: Linear mode of matrix-assisted laser desorption ionization time-of-flight mass spectrometry (MALDI-TOFMS) has been routinely used for bacterial identification in the clinic, depending on the pattern analysis of spectral libraries rather than accurate mass measurement of ribosomal proteins (10-15 kDa). However, a demand for more accurate mass analysis of pathogens (e.g. KPC-2 carbapenemase) has been recently increasing for diagnostic purposes. METHODS: We introduced a 6xHIS-tagged KPC-2 (i...

Liquid chromatography mass spectrometry (LC-MS) has been increasingly used for metabolome analysis. One of the critical steps in the LC-MS metabolome analysis workflow is related to metabolite identification. Among the measured parameters, peak mass is commonly used to search against a database for potential metabolite matches. Higher accuracy mass measurement allows the use of a narrower mass tolerance window for mass search. While various types of mass analyzers can routinely measure a peak mass with an error of less than a few ppm, mass measurement accuracy is not uniform for peaks with different intensities, particularly for quadrupole time-of-flight (QTOF) MS...

Gas Chromatography-Electron Ionization-Mass Spectrometry (GC-EI-MS) is still the most routinely performed method for metabolite profiling as compared to other hyphenated techniques. But when it comes to identification of unknown compounds, information on the molecular weight is not readily available because the molecular ion is not always found with electron ionization (EI). Thus, the use of chemical ionization (CI) is envisaged that commonly produces the molecular ion; in combination with accurate mass measurement, this technique would further allow for calculation of sum formulas of those compounds...

We present a systematic analysis of a large number of mass spectra accumulated as the number of ion fragments recorded in unit mass-to-charge detector channels. The method retrieves the abundances of detected species using an efficient deconvolution algorithm, which relies on fragment pattern recognition, mass calibration, and background correction. The abundance analysis identifies target species, amino acids, and mycotoxins through their characteristic fragmentation patterns in the presence of an increasing number of interfering species...

MetaMorpheus is a free and open-source software program dedicated to the comprehensive analysis of proteomic data. In bottom-up proteomics, protein samples are digested into peptides prior to chromatographic separation and tandem mass spectrometric analysis. The resulting fragmentation spectra are subsequently analyzed with search software programs to obtain peptide identifications and infer the presence of proteins in the samples. MetaMorpheus seeks to maximize the information gleaned from proteomic data through the use of (a) mass calibration, (b) post-translational modification discovery, (c) multiple search algorithms, which aid in the analysis of data from traditional, crosslinking, and glycoproteomic experiments, (d) isotope-based or label-free quantification, (e) multi-protease protein inference, and (f) spectral annotation and data visualization capabilities...

Positron emission tomography (PET) uses many tracers labeled with fluorine-18 ( t 1/2 = 109.8 min; β+ 97%) for quantitative imaging of biochemical and physiological processes in animal and human subjects. In PET methodology, the radioactivity in a dose of an 18 F-labeled tracer to be administered to a living subject is measured with a calibrated ionization chamber. This type of detector measures the radioactivity of a sample relative to those of certified amounts of longer-lived surrogate isotopes that are recommended for detector calibration...

BACKGROUND: Mass spectrometry imaging (MSI) data often consist of tens of thousands of mass spectra collected from a sample surface. During the time necessary to perform a single acquisition, it is likely that uncontrollable factors alter the validity of the initial mass calibration of the instrument, resulting in mass errors of magnitude significantly larger than their theoretical values. This phenomenon has a two-fold detrimental effect: (a) it reduces the ability to interpret the results based on the observed signals, (b) it can affect the quality of the observed signal spatial distributions...

Butyl-terminated poly(2-vinylpyridine) (P2VP), C4 H9 (C7 H7 N) n H, is evaluated for use as an external and internal mass calibrant in positive-ion matrix-assisted laser desorption/ionization-mass spectrometry (MALDI-MS). P2VP oligomers covering the m/z 450-4500 range are employed to calibrate a time-of-flight (TOF) mass spectrometer in linear and reflector mode, an ion mobility-quadrupole-time-of-flight (IM-Q-TOF) mass spectrometer, and a Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer...

Specialized applications of nanoparticles often call for particular, well-characterized particle size distributions in solution, but this property can prove difficult to measure. High-throughput methods, such as dynamic light scattering, detect nanoparticles in solution with an efficiency that scales with diameter to the sixth power. This diminishes the accuracy of any determination that must span a range of particle sizes. The accurate classification of broadly distributed systems thus requires very large numbers of measurements...

Characterization of post-translational modifications is among the most challenging tasks in tandem mass spectrometry-based proteomics which has yet to find an efficient solution. The ultra-tolerant (open) database search attempts to meet this challenge. However, interpretation of the mass shifts observed in open search still requires an effective and automated solution. We have previously introduced the AA_stat tool for analysis of amino acid frequencies at different mass shifts and generation of hypotheses on unaccounted in vitro modifications...

Soft ionization by a chemical reaction in transfer (SICRIT) is applied to couple gas chromatography (GC) to a high-resolution atmospheric pressure inlet mass spectrometer. These instruments are generally used in combination with liquid chromatography systems (LC-MS). Ionization of alkanes is not possible here with conventional electrospray ionization. Alternatively, separate GC-electron ionization (EI)-MS is employed for the analysis of nonpolar substances like alkanes, however, with the inherent challenge of strong fragmentation...

RATIONALE: High mass accuracy is indispensable for reliable identification in MALDI mass spectrometry (imaging). Ubiquitous matrix ions can serve as reference masses for mass calibration, if their sum formula is known. Here we report an overview of ions generated on tissue by eleven common MALDI matrices for use in internal or external mass calibration. METHODS: Matrices covered in this study were applied onto coronal mouse brain sections using a pneumatic sprayer setup...