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1 ntify nitrogen-containing compounds of known molecular formula.
2 ctly, it can be used to confirm or determine molecular formula.
3 ay prevent the identification of the correct molecular formula.
4 ts or stereochemical isomers having the same molecular formula.
5 1, which matches the expected ratio from the molecular formula.
6 ther with a 9% decrease in the number of DOS molecular formulas.
7 proved essential for accurate assignment of molecular formulas.
8 unprecedentedly comprising several thousand molecular formulas.
9 gh number of oxygen atoms contained in their molecular formulas.
10 F templates, and determination of metabolite molecular formulas.
11 ver nanoparticles with an atomically precise molecular formula [Ag25(SR)18](-) (-SR: thiolate) are sy
12 a fully automated fashion, with input of the molecular formula and 13C NMR spectrum of the isolated c
13 leading to bimetallic NPs with well-defined molecular formula and atomically-controlled alloying sit
14 ate mass of neutral molecules and associated molecular formula and matching of the molecular formulae
15 andidate structures were generated using the molecular formula and substructure information obtained
16 n of natural products, which starts from the molecular formula and uses a combination of conventional
17 By applying this experimental protocol, the molecular formulas and key aspects of the structures of
18 between the relative intensity of individual molecular formulas and reactive species production demon
19 lied to link the EEMF intensities with exact molecular formulas and their corresponding relative mass
20 in each molecule provides extremely accurate molecular formulas, and (4) relative concentrations of a
21 D and 2D NMR experiments supplemented with a molecular formula are available, the successful elucidat
23 I results shows that the numbers of observed molecular formulas are virtually the same, but a higher
24 However, several have identical mass and molecular formulas as endogenous human metabolites and c
25 ior together with accurate mass, most likely molecular formula, as well as MS/MS as required for conf
27 800 mass spectrometry ions with unambiguous molecular formula assignments that contained at least on
30 meta-Fe2 and para-Fe2, which have identical molecular formulas but differ in the geometry in which t
35 is study we investigated 11 isomers with the molecular formula C6H13NO2 (m/z 131) to ascertain the po
36 r X-ray diffraction data, which revealed the molecular formula Ca2[(HO3PC6H3COOH)2]2[(HO3PC6H3(COO)2H
37 pen-source program HR2, 60 times faster than Molecular Formula Calculator, and 3.6 times faster than
39 of the technique is that substantially fewer molecular formulas can be resolved from a complex mixtur
40 n the contribution of nonoxygen heteroatomic molecular formulas (CHON, CHOS, CHOP, etc.) to the bulk
42 nd to evaluate the suitability of TOF-MS for molecular-formula confirmation, a dual-ESI-sprayer, dual
43 g can be used to correctly classify 97.4% of molecular formulas containing these elements, only miscl
44 d to the identification of approximately 150 molecular formulas, corresponding to chlorinated and mix
47 ositive ionization mode, consistent with the molecular formula for deoxysphinganine (C(18)H(40)NO).
48 llowed the generation of meaningful putative molecular formulas for each fragment ion, which in turn
50 taining compounds comprised a high number of molecular formulas for leachates of heated soils, which
51 as possible to reduce the number of possible molecular formulas for organic compounds of relative hig
52 Using the top-down/bottom-up approach, the molecular formulas for the antibiotics were determined b
54 nd universally (13)C-labeled DHA allowed the molecular formulas for these neutral losses to be determ
56 but accompanied with partial hydrolysis with molecular formula further confirmed by FAB-MASS analysis
57 or the comparison of isotope patterns toward molecular formula generation, as a complementary techniq
59 of FT-ICR MS can be utilized for unambiguous molecular formula identification of unknown analytes.
60 ize a very similar set of compounds (>90% of molecular formulas identity) to the matrix assisted lase
61 to solar irradiation, of the 6451 identified molecular formulas in sulfidic porewater, 39% contained
62 characterization of isomeric NAs (i.e., same molecular formulas) in a complex OSPW sample, the abilit
63 mpact of our method on the identification of molecular formulas, in particular on the number of consi
64 nalities in the analyte, in conjunction with molecular formula information obtained from exact mass m
66 tribution of nearly 1300 peaks assignable to molecular formulas is observed in direct infusion positi
69 ons studied, HOMs in fresh biogenic SOA have molecular formulas more closely resembling LVOOA than HO
70 measurements, computer based calculations of molecular formulas, multistage high-resolution mass spec
74 tion available to definitively elucidate the molecular formula of a molecule ionized by electron impa
75 mitting thiolated Au NC, which has a precise molecular formula of Au22(SR)18 and exhibits intense lum
76 the malfunctioning media lot with a proposed molecular formula of C(21)H(17)N(3)O(3) from high-resolu
78 ral pH whereas pseudobactin PA225-II has the molecular formula of C46H63O23N13 and no charge at neutr
82 ronically complex C(60) radical anion with a molecular formula of Na(+)(n)[C(60)O(x)(OH)(y)](n)(-) (w
84 )-TBECH), and some additional compounds with molecular formulas of C(8)H(13)Br(3)O(2) and C(8)H(11)Br
86 MS is sufficient for determination of unique molecular formulas of compounds with masses <600 Da in a
87 f these low molecular masses corresponded to molecular formulas of previously identified compounds in
88 -resolution mass data allowed one to predict molecular formulas of putative TPs with errors below 5 p
89 neutral losses were assigned by matching the molecular formulas of the expected product ions with the
94 r-rich complexes were synthesized, and their molecular formulas, the position of the equilibriums, th
96 ossible to unambiguously assign one specific molecular formula to an experimental isotopic pattern.
97 molecules, guidelines exist that rely on the molecular formula to tailor the frontier (highest occupi
98 High resolution mass spectrometry assigned molecular formulas to fluorinated surfactant ions, while
99 h takes us one step further from identifying molecular formulas to proposing chemical structures.
100 nontargeted technique to assign unambiguous molecular formulas to singly charged molecular ions.
105 spectral accuracy and ranking of the correct molecular formula were in many cases compound-specific d
106 clear magnetic resonance ((1)H NMR), whereas molecular formulas were confirmed by high resolution Fou
107 alence (DBE) aromatic and condensed aromatic molecular formulas were detected, 66% of which are inclu
109 Greater abundances of N- and S-containing molecular formulas were identified as unique to rivers i
110 ependent on DOM elemental composition as DOS molecular formulas were more photolabile than those with
111 atoms formula, Au279S84, and establishes the molecular formula with the complete ligands, namely, Au2
112 of the spectra was based on the frequency of molecular formulas with a different number of heteroatom
113 virtually the same, but a higher quantity of molecular formulas with a low number of oxygen can be de
114 o lower molecular weight (fragmentation) and molecular formulas with higher O/C and lower H/C ratios
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