Optimized Automatic Noise Level Calculations for Broadband FT-ICR Mass Spectra of Petroleum Give More Reliable and Faster Peak Picking Results

Hur, Manhoi; Oh, Han Bin; Kim, Sunghwan

doi:10.5012/bkcs.2009.30.11.2665

Cited by 66 publications

(22 citation statements)

References 17 publications

(21 reference statements)

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“…Electrospray ionization (ESI) with the standard Bruker ESI source was used as an ionization method. Details on the instrument and QPD were previously reported . Briefly, the instrument has a Paracell and electronics enabling QPD.…”

Section: Methodsmentioning

confidence: 99%

“…After data calibration, only peaks with S/N > 6 were extracted and assigned to chemical formulas (error within 1 ppm) using the in-house-developed software. Spectral interpretation was also performed using in-house-developed software with an automated peak-picking algorithm for more reliable and faster results. , The conditions for NOM analysis were as follows: C c H h N n O o S s ; c unlimited, h unlimited, 0 ≤ n ≤ 3, 0 ≤ o ≤ 30, and 0 ≤ s ≤ 3. Double bond equivalent (DBE) values were calculated using the equation …”

Section: Methodsmentioning

confidence: 99%

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Application of Online Liquid Chromatography 7 T FT-ICR Mass Spectrometer Equipped with Quadrupolar Detection for Analysis of Natural Organic Matter

et al. 2019

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In this study, Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS), combined with quadrupolar detection (QPD), was applied for online liquid chromatography (LC) MS analysis of natural organic matter (NOM). Although FT-ICR MS has emerged as an important analytical technique to study NOM, there are few previous reports on online LC FT-ICR MS analysis of NOM due to the long acquisition time (2–8 s) required to obtain high-resolution mass spectra. The QPD technique provides a critical advantage over the conventional dipolar detection (DPD) technique for LC-MS analysis because a spectrum with the same resolving power can be obtained in approximately half the acquisition time. QPD FT-ICR MS provides resolving powers ( ) of ∼300000 and 170000 at m/z 400 with acquisition times per scan of 1.2 and 0.8 s, respectively. The reduced acquisition time per scan allows increased number of acquisitions in a given LC analysis time, resulting in improved signal to noise (S/N) ratio and dynamic range in comparison to conventional methods. For example, 40% and 100% increases in the number of detected peaks were obtained with LC QPD FT-ICR MS, in comparison to conventional LC DPD FT-ICR MS and direct-injection FT-ICR MS. It is also possible to perform more quantitative comparison and molecular level investigation of NOMs with 2 μg of a NOM sample. The data presented herein demonstrate a proof of principle that QPD combined with LC FT-ICR MS is a sensitive analytical technique that can provide comprehensive information about NOM.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Application of Online Liquid Chromatography 7 T FT-ICR Mass Spectrometer Equipped with Quadrupolar Detection for Analysis of Natural Organic Matter

et al. 2019

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“…Previous work has shown that the noise level can be reliably calculated from different parts of the mass spectrum. 32 In contrast to previous research using the intensity distribution of pre-selected signals, 33 we calculated the noise level for each individual nominal mass, using a fixed mass window. For this purpose, the noise in the mass defect range of xxx.700xxx.850 Da was averaged.…”

Section: Advanced Data Processingmentioning

confidence: 99%

Comprehensive chemical comparison of fuel composition and aerosol particles emitted from a ship diesel engine by gas chromatography atmospheric pressure chemical ionisation ultra-high resolution mass spectrometry with improved data processing routines

Rüger

Schwemer

Sklorz

et al. 2017

Eur J Mass Spectrom (Chichester)

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The analysis of petrochemical materials and particulate matter originating from combustion sources remains a challenging task for instrumental analytical techniques. A detailed chemical characterisation is essential for addressing health and environmental effects. Sophisticated instrumentation, such as mass spectrometry coupled with chromatographic separation, is capable of a comprehensive characterisation, but needs advanced data processing methods. In this study, we present an improved data processing routine for the mass chromatogram obtained from gas chromatography hyphenated to atmospheric pressure chemical ionisation and ultra high resolution mass spectrometry. The focus of the investigation was the primary combustion aerosol samples, i.e. particulate matter extracts, as well as the corresponding fossil fuels fed to the engine. We demonstrate that utilisation of the entire transient and chromatographic information results in advantages including minimisation of ionisation artefacts and a reliable peak assignment. A comprehensive comparison of the aerosol and the feed fuel was performed by applying intensity weighted average values, compound class distribution and principle component analysis. Certain differences between the aerosol generated with the two feed fuels, diesel fuel and heavy fuel oil, as well as between the aerosol and the feed were revealed. For the aerosol from heavy fuel oil, oxidised species from the CHN and CHS class precursors of the feed were predominant, whereas the CHO class is predominant in the combustion aerosol from light fuel oil. Furthermore, the complexity of the aerosol increases significantly compared to the feed and incorporating a higher chemical space. Coupling of atmospheric pressure chemical ionisation to gas chromatography was found to be a useful additional approach for characterisation of a combustion aerosol, especially with an automated utilisation of the information from the ultra-high resolution mass spectrometer and the chromatographic separation.

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“…Peak detection is a fundamental step as part of a data analysis workflow, regardless of application and instrument type. Reflecting this, a large variety of methods have been developed over time to improve peak picking. − Thus far, the development of data analysis methodologies for mass spectrometry have focused upon the characterization of biomolecules, such as peptides and proteins. In 2003, Patterson argued in relation to the study of biomolecules that “data analysis is the Achilles heel of proteomics and our ability to generate data now outstrips our ability to analyze it”.…”

mentioning

confidence: 99%

“…Today, the ability to analyze proteomics data is considerably improved, with many software tools available. The analysis of data from complex mixtures − ,− is different from that of proteomics, metabolomics, or polymer data, for example, given the higher peak density (15–30 peaks in a 0.5 m / z window) ,, and different patterns within the data. While proteomics has typically involved lower resolution instrumentation and higher throughput techniques (automated systems analyzing many samples per day), of greatest need when analyzing petroleomic samples is ultrahigh resolution, making FTICR MS the tool of choice.…”

mentioning

confidence: 99%

Themis: Batch Preprocessing for Ultrahigh-Resolution Mass Spectra of Complex Mixtures

Gavard¹,

Rossell

Spencer³

et al. 2017

Anal. Chem.

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Fourier transform ion cyclotron resonance mass spectrometry affords the resolving power to determine an unprecedented number of components in complex mixtures, such as petroleum. The software tools required to also analyze these data struggle to keep pace with advancing instrument capabilities and increasing quantities of data, particularly in terms of combining information efficiently across multiple replicates. Improved confidence in data and the use of replicates is particularly important where strategic decisions will be based upon the analysis. We present a new algorithm named Themis, developed using R, to jointly preprocess replicate measurements of a sample with the aim of improving consistency as a preliminary step to assigning peaks to chemical compositions. The main features of the algorithm are quality control criteria to detect failed runs, ensuring comparable magnitudes across replicates, peak alignment, and the use of an adaptive mixture model-based strategy to help distinguish true peaks from noise. The algorithm outputs a list of peaks reliably observed across replicates and facilitates data handling by preprocessing all replicates in a single step. The processed data produced by our algorithm can subsequently be analyzed by use of relevant specialized software. While Themis has been demonstrated with petroleum as an example of a complex mixture, its basic framework will be useful for complex samples arising from a variety of other applications.

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Optimized Automatic Noise Level Calculations for Broadband FT-ICR Mass Spectra of Petroleum Give More Reliable and Faster Peak Picking Results

Cited by 66 publications

References 17 publications

Application of Online Liquid Chromatography 7 T FT-ICR Mass Spectrometer Equipped with Quadrupolar Detection for Analysis of Natural Organic Matter

Application of Online Liquid Chromatography 7 T FT-ICR Mass Spectrometer Equipped with Quadrupolar Detection for Analysis of Natural Organic Matter

Comprehensive chemical comparison of fuel composition and aerosol particles emitted from a ship diesel engine by gas chromatography atmospheric pressure chemical ionisation ultra-high resolution mass spectrometry with improved data processing routines

Themis: Batch Preprocessing for Ultrahigh-Resolution Mass Spectra of Complex Mixtures

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