Novel software for data analysis of Fourier transform ion cyclotron resonance mass spectra applied to natural organic matter

Abstract

Natural organic matter (NOM) occurs as an extremely complex mixture of large, charged molecules that are formed by secondary synthesis reactions. Due to their nature, their full characterization is an important challenge to scientists specializing in NOM as well as analytical chemistry. Ultra-high-resolution Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) analysis enables the identification of thousands of masses in a single measurement. A major challenge in the data analysis process of NOM using the FT-ICR MS technique is the need to sort the entire data set and to present it in an accessible mode. Here we present a simple targeted algorithm called the David Mass Sort (DMS) algorithm which facilitates the detection and counting of consecutive series of masses correlated to any selected mass spacing. This program searches for specific mass differences among all of the masses in a single spectrum against all of the masses in the same spectrum. As a representative case, the current study focuses on the analysis of the well-characterized Suwannee River humic and fulvic acid (SRHA and SRFA, respectively). By applying this algorithm, we were able to find and assess the amount of singly and doubly charged molecules. In addition we present the capabilities of the program to detect any series of consecutive masses correlated to specific mass spacing, e.g. COO, H(2), OCH(2) and O(2). Under several limitations, these mass spacings may be correlated to both chemical and biochemical changes which occur simultaneously during the formation and/or degradation of large mixtures of compounds.

Mechanisms of Humic Acids Degradation by White Rot Fungi Explored Using 1H NMR Spectroscopy and FTICR Mass Spectrometry

“…The HA examined here is a “young” HA extracted from the thermophillic stage of BS compost. Since it did not pass through a long humification process, it contains fewer molecules belonging to this consecutive series compared to other well-defined and humified materials such as the Suwannee River HS . The increase of many different consecutive group series during degradation also indicates the involvement of a variety of biochemical pathways in the process.…”

“…For example C 12 H 24 O 5 and C 24 H 48 O 5 will have the same KMD and will therefore be in the same series. The DMS software was recently developed for sorting any consecutive mass series of interest, for example, CH 2 , H 2 , COO or O 2 . The DMS ignores all the nonconsecutive ions and is therefore able to draw additional results from the FTICR MS data.…”

“…Due to the large amount of output data it is necessary to sort out data of interest. We have recently developed novel targeted software which can detect consecutive series of masses correlated to any selected elements . Under several limitations, this program,”David Mass Sort” (DMS) can indicate biological pathways prevailing HS degradation since it takes into account changes caused by expected biochemical modification.…”

Characterization of Fluorinated Polymers by Atmospheric-Solid-Analysis-Probe High-Resolution Mass Spectrometry (ASAP/HRMS) Combined with Kendrick-Mass-Defect Analysis

“…If a high m / z value peak can be assigned to a homologous series, then it is very likely to represent the correct formula. This approach to formula assignment is called formula extension and can be performed manually or written into software designed to assist in formula assignment. , Although CH 2 is the most commonly used group, other functional groups can be utilized (e.g., OCH 2 , COO, O, H 2 O, H 2 , etc.) depending upon the makeup of the sample …”

Fourier Transform Mass Spectrometry for the Molecular Level Characterization of Natural Organic Matter: Instrument Capabilities, Applications, and Limitations

“…If one of the formulas belongs to a homologous series, then it is very likely the correct formula, and the others can be eliminated. This approach to formula assignment is called 'formula extension' and can be performed manually or written into software designed to assist in formula assignment (Kujawinski and Behn, 2006;Grinhut et al, 2010). While CH 2 is the most commonly used group, other functional groups can be utilized (i.e., OCH 2 , COO, O, H 2 O, H 2 , etc.)…”