Kendrick mass defect analysis — a tool for high-resolution Orbitrap mass spectrometry of native lignin

Unambiguous Analysis and Systematic Mapping of Oxygenated Aromatic Compounds in Atmospheric Aerosols Using Ultrahigh-Resolution Mass Spectrometry

“…Peaks were assigned by mathematically calculated formulas with the constraints of mass tolerance within ±3 ppm for m/z ≤ 200 and ±2 ppm for 200 < m/z ≤ 500 using a self-written program in Excel. 16 In the calculation for negative ions [M-H]-, element numbers were restricted to 1−80 for 12 C, 1−200 for 1 H, 0−50 for 16 O, 0−5 for 14 N, and 0−2 for 32 S. The isotopes of 13 C, 18 O, and 34 S were allowed if the corresponding formulas without 13 C, 18 O, and 34 S were detected. The calculation for the positive mode was similar to that of the negative-ion mode, except that element S was not considered.…”

“…To fill this gap, our work aims to gain insights into molecular-level characteristics of the aerosol components. Kendrick mass defect (KMD) facilitates the characterization of homologous series, identification of unknown compounds, and recognition of molecular structure variations within a compound class. − In this work, we conduct a nontargeting screening of the chemical elemental compositions of different fractions of PM 2.5 (particulate matter smaller than 2.5 μm in aerodynamic diameter) from ambient and biomass burning (rice straw and sugarcane leaves) samples using ultrahigh-resolution Orbitrap MS. Fractions of organic aerosol (OA) were isolated by dichloromethane (DCM), methanol (MeOH), and water extraction protocols. The extraction procedures are described in the ensuing section.…”

Special Issue with Research Topics on “Recent Analysis and Applications of Mass Spectra on Biochemistry”

“…There are MS applications to many subfields of analytical and environmental chemistry [61,[95][96][97], clinical diagnostics [37], petroleum chemistry, laboratory medicine [98], biochemistry [98], medicinal chemistry, drug design and development of new efficacious therapeutics, forensic chemistry [99], investigations for forensic medico-legal purposes [100], pharmacy [98], toxicology [97,101], nuclear forensics [102], food technology [62], agricultural science, geology, archaeology, etc. MS methods for molecular identification, annotation, and quantification are implemented in metabolomics (m/z 50-1500) [62], proteomics, (neuro)-proteomics, lipidomics; food-omics, steroid-omics [6,7], glycomics [103], pesticide analysis and control [104], genomics, DNA adduct-omics, transcriptomics, lignomics [10], interactomics [105,106], doping control, petrol-omics, isotomics [27,35], and more.…”