ライフサイエンスコーパス: molecular formula

1 1, which matches the expected ratio from the molecular formula.

2 ntify nitrogen-containing compounds of known molecular formula.

3 ctly, it can be used to confirm or determine molecular formula.

4 les retrieved from PubChem based on a target molecular formula.

5 a valid criterion for confirming a putative molecular formula.

6 ay prevent the identification of the correct molecular formula.

7 ts or stereochemical isomers having the same molecular formula.

8 gh number of oxygen atoms contained in their molecular formulas.

9 F templates, and determination of metabolite molecular formulas.

10 d alignment, and identification of likeliest molecular formulas.

11 d for approximately 13.5 million theoretical molecular formulas.

12 MS) identified 3897 m/z ions and their exact molecular formulas.

13 define 9 reactivity classes for 1277 common molecular formulas.

14 ther with a 9% decrease in the number of DOS molecular formulas.

15 proved essential for accurate assignment of molecular formulas.

16 unprecedentedly comprising several thousand molecular formulas.

17 acted by HW, HCl, and NaOH combined had more molecular formulas (2827) than OM extracted with organic

18 ver nanoparticles with an atomically precise molecular formula [Ag25(SR)18](-) (-SR: thiolate) are sy

19 res were detected where 7156 were assigned a molecular formula and 1107 were annotated by accurate ma

20 a fully automated fashion, with input of the molecular formula and 13C NMR spectrum of the isolated c

21 Making use of the molecular formula and an initial estimate of the energy

22 leading to bimetallic NPs with well-defined molecular formula and atomically-controlled alloying sit

23 Using HRMS, the molecular formula and chemical structures of these unexp

24 ate mass of neutral molecules and associated molecular formula and matching of the molecular formulae

25 andidate structures were generated using the molecular formula and substructure information obtained

26 n of natural products, which starts from the molecular formula and uses a combination of conventional

27 al tissues, enabling the rapid assignment of molecular formulas and delivering a higher degree of con

28 By applying this experimental protocol, the molecular formulas and key aspects of the structures of

29 t of probable phase I metabolites, for which molecular formulas and likely metabolic transformation a

30 between the relative intensity of individual molecular formulas and reactive species production demon

31 rom estimated boiling points predicted using molecular formulas and reasonable elemental conformation

32 lied to link the EEMF intensities with exact molecular formulas and their corresponding relative mass

33 pounds increased linearly with O/H values of molecular formulas and was predictable from the elementa

34 in each molecule provides extremely accurate molecular formulas, and (4) relative concentrations of a

35 s to correctly determine adduct composition, molecular formulas, and grouping, as well as granting a

36 olved precursor ions and missing elements in molecular formula annotation (P, Cl, F).

37 we present a workflow incorporating de novo molecular formula annotation and MS/MS structure elucida

38 Molecular formula annotations were also supported by tan

39 D and 2D NMR experiments supplemented with a molecular formula are available, the successful elucidat

40 The molecular formulas are (H(14)O(6))(2+), present as two i

41 I results shows that the numbers of observed molecular formulas are virtually the same, but a higher

42 However, several have identical mass and molecular formulas as endogenous human metabolites and c

43 ior together with accurate mass, most likely molecular formula, as well as MS/MS as required for conf

44 Molecular formulas assigned by 21 T Fourier transform io

45 on) while maintaining high mass accuracy for molecular formula assignment (root-mean-square assignmen

46 ass spectra among different samples prior to molecular formula assignment improves mass error and fac

47 ta processing steps such as noise removal or molecular formula assignment is growing, but an integrat

48 l processing can undermine confidence in the molecular formula assignment of high-resolution mass spe

49 A new molecular formula assignment procedure using the CoreMS

50 spectrometry (FTICR-MS) poses challenges in molecular formula assignment.

51 pipeline developed in CoreMS that generates molecular formula assignments and metrics of isomeric co

52 Molecular formula assignments of ultrahigh resolution ma

53 800 mass spectrometry ions with unambiguous molecular formula assignments that contained at least on

54 calculations and ultimately yields confident molecular formula assignments.

55 s from ~5 to 35% by considering DI-FT-ICR MS molecular formula assignments.

56 precision of detected masses is crucial for molecular formula attribution.

57 The molecular formula Au(68)(SCH(2)CH(2)Ph)(34) has been ass

58 s spectrometry (UHRMS) are often assessed by molecular formula-based indices, particularly related to

59 sted by examining six analytes with the same molecular formula but different atom connectivity.

60 meta-Fe2 and para-Fe2, which have identical molecular formulas but differ in the geometry in which t

61 It has a molecular formula C(21)H(20)F(5)N(3)O(4) and a molecular

62 Since 1825(1), compounds with the molecular formula C(6)H(6)-most notably benzene-have bee

63 For cations with the molecular formula C(x)H(y)N, sorption was accurately pre

64 Using the molecular formula (C10H19NOS) and tandem mass spectral f

65 logenated carbazoles (PHCs) with the general molecular formula C12H9-x-y-zNClxBryIz.

66 In addition, the compounds with molecular formulas C20H44AsO(+) and C24H44AsO(+) were fo

67 is study we investigated 11 isomers with the molecular formula C6H13NO2 (m/z 131) to ascertain the po

68 r X-ray diffraction data, which revealed the molecular formula Ca2[(HO3PC6H3COOH)2]2[(HO3PC6H3(COO)2H

69 While the DI approach was limited to molecular formula calculation, the downstream data proce

70 pen-source program HR2, 60 times faster than Molecular Formula Calculator, and 3.6 times faster than

71 y producing information-rich data sets where molecular formula can be generated for each detected com

72 Molecular formulas can be generated for detected compoun

73 of the technique is that substantially fewer molecular formulas can be resolved from a complex mixtur

74 n the contribution of nonoxygen heteroatomic molecular formulas (CHON, CHOS, CHOP, etc.) to the bulk

75 Moreover, 316 molecular formulas classified as nonreactive to ozone in

76 e ionized by these methods with only 9.9% of molecular formulas common to both.

77 in an additional assignment of 11%-30% more molecular formulas compared to the quadratic fitting cal

78 signment improves mass error and facilitates molecular formula confirmation with the help of isotopol

79 nd to evaluate the suitability of TOF-MS for molecular-formula confirmation, a dual-ESI-sprayer, dual

80 Among the identified compounds, molecular formulas consistent with biomarkers such as st

81 An additional 540 compounds with molecular formulas consistent with carbonyl compounds we

82 performed to generate hypothetical/synthetic molecular formulas containing multiple Cl and Br atoms,

83 g can be used to correctly classify 97.4% of molecular formulas containing these elements, only miscl

84 d to the identification of approximately 150 molecular formulas, corresponding to chlorinated and mix

85 , as evidenced by high matching rates of the molecular formula derived by SIRIUS.

86 tage of polycyclic aromatic and polyphenolic molecular formulas determined by FT-ICR MS and the ratio

87 on mass spectrometry (LC-HRMS) starting with molecular formulas determined in a previous study.

88 biomolecules and determines their elemental molecular formula (EMF) using detected sets of isotopolo

89 aration adds further chemical information to molecular formulas, enhancing our understanding of marin

90 pylene oxide) (PO) units with an approximate molecular formula (EO)106(PO)70(EO)106.

91 undance fractions revealed over 3 times more molecular formulas (especially for CHNO, CHOS, CHNOS for

92 ositive ionization mode, consistent with the molecular formula for deoxysphinganine (C(18)H(40)NO).

93 dation tests, IDSL.UFA assigned 54.31-85.51% molecular formula for true positive annotations as the t

94 oring system was developed to rank candidate molecular formulas for an isotopic feature.

95 with the profiles of approximately 3 million molecular formulas for compounds with potentially persis

96 llowed the generation of meaningful putative molecular formulas for each fragment ion, which in turn

97 provided by assignments of unambiguous exact molecular formulas for each measured mass peak.

98 taining compounds comprised a high number of molecular formulas for leachates of heated soils, which

99 as possible to reduce the number of possible molecular formulas for organic compounds of relative hig

100 Using the top-down/bottom-up approach, the molecular formulas for the antibiotics were determined b

101 The molecular formulas for the structures and substructures

102 nd universally (13)C-labeled DHA allowed the molecular formulas for these neutral losses to be determ

103 Computational methods to determine the molecular formula from this isotopic pattern require a f

104 l complexity of soil solution OM (up to 4300 molecular formulas from 2.5 muL sample).

105 on trees and a neural network that generates molecular formulas from the fine isotopic structure, app

106 but accompanied with partial hydrolysis with molecular formula further confirmed by FAB-MASS analysis

107 , such as hydrophilic compound detection and molecular formula generation for compounds containing fl

108 or the comparison of isotope patterns toward molecular formula generation, as a complementary techniq

109 Molecular formulas have been assigned for 4626 individua

110 While mass peaks assigned to certain molecular formulas have been extensively studied, the un

111 er interface that is easier to use, supports molecular formula identification (from MS/MS data), prov

112 of FT-ICR MS can be utilized for unambiguous molecular formula identification of unknown analytes.

113 ize a very similar set of compounds (>90% of molecular formulas identity) to the matrix assisted lase

114 to solar irradiation, of the 6451 identified molecular formulas in sulfidic porewater, 39% contained

115 We detected 620 chemicals that matched 300 molecular formulas in the WFBC database, including phtha

116 characterization of isomeric NAs (i.e., same molecular formulas) in a complex OSPW sample, the abilit

117 mpact of our method on the identification of molecular formulas, in particular on the number of consi

118 The number of assigned molecular formulas increased by a factor of 2.3 for the

119 etone-containing isomers solely based on the molecular formula indicated a stochastic distribution of

120 nalities in the analyte, in conjunction with molecular formula information obtained from exact mass m

121 The determination of the molecular formula is one of the earliest and most import

122 The identification of these molecular formulas is a key step in identifying novel tr

123 tribution of nearly 1300 peaks assignable to molecular formulas is observed in direct infusion positi

124 ng the degradability of ozonated EfOM at the molecular formula level is heavily influenced by structu

125 such as dissolved organic matter (DOM) on a molecular formula level, but we lack approaches to acces

126 ctrometry, FT-ICR-MS) for the structural and molecular formula-level characterization of solid-phase

127 Several other brominated molecular formulas matched those of other known brominat

128 A number of molecular formulas matching those of monoterpene ozonoly

129 Among these, molecular formulas may be assigned to LC/HRMS peaks thro

130 ern ((37)Cl/(35)Cl), mass defect, and direct molecular formula (MF) prediction are insufficient for a

131 spectively, collect and characterize organic molecular formulas (MF) in the ground level and aloft (u

132 bon ratio, (O:C)(bulk), and the bulk-average molecular formula, MF(bulk).

133 e assignment of several chemically plausible molecular formulas (MFs) for a single accurate mass stil

134 ons studied, HOMs in fresh biogenic SOA have molecular formulas more closely resembling LVOOA than HO

135 measurements, computer based calculations of molecular formulas, multistage high-resolution mass spec

136 classes is possible because of the number of molecular formula observed by the EESI-TOF.

137 rbon oxidation state of -1.0, and an average molecular formula of (C(5)H(7)O)(n).

138 The compound reported here with the molecular formula of [C(3)H(12)N(2)](2)[Fe(5)(C(2)O(4))(

139 mass spectrometry, yielded C11H12N2O2 as the molecular formula of a bioactive substance.

140 tion available to definitively elucidate the molecular formula of a molecule ionized by electron impa

141 mitting thiolated Au NC, which has a precise molecular formula of Au22(SR)18 and exhibits intense lum

142 the malfunctioning media lot with a proposed molecular formula of C(21)H(17)N(3)O(3) from high-resolu

143 ated benzotropone-containing compound with a molecular formula of C(29)H(30)O(14).

144 P39167-II has the molecular formula of C46H63O22N13 and no charge at neutr

145 ral pH whereas pseudobactin PA225-II has the molecular formula of C46H63O23N13 and no charge at neutr

146 Pseudobactin P39167-I has a molecular formula of C46H65O23N13 and is monoanionic at

147 Pseudobactin PA225-I has a molecular formula of C46H65O24N13 and is monoanionic at

148 indicated that the unknown peak has expected molecular formula of C6H10O3.

149 sotopic background based on the user-defined molecular formula of each ion.

150 ronically complex C(60) radical anion with a molecular formula of Na(+)(n)[C(60)O(x)(OH)(y)](n)(-) (w

151 The molecular formula of the title compound is determined by

152 )-TBECH), and some additional compounds with molecular formulas of C(8)H(13)Br(3)O(2) and C(8)H(11)Br

153 We identified molecular formulas of chlorinated DBPs after chlorinatio

154 n DOM and assess the quality of FTMS-derived molecular formulas of complex mixtures in general.

155 MS is sufficient for determination of unique molecular formulas of compounds with masses <600 Da in a

156 f these low molecular masses corresponded to molecular formulas of previously identified compounds in

157 -resolution mass data allowed one to predict molecular formulas of putative TPs with errors below 5 p

158 Up to 30% of the molecular formulas of SRNOM contained isomers with keton

159 neutral losses were assigned by matching the molecular formulas of the expected product ions with the

160 The molecular formulas of the majority of these species had

161 The molecular formulas of the putative metabolites are then

162 The molecular formulas of the SOA products were confirmed by

163 At the level of individual molecular formulas of the widely used DOM degradation in

164 least now provides the de novo generation of molecular formulas of unknown compounds in both liquid c

165 Here we present HERMES, a molecular-formula-oriented and peak-detection-free metho

166 Application of molecular formula prediction (MFP) to produce annotated

167 ferent chemistries in the sample, we apply a molecular formula prediction approach which putatively a

168 for molecular feature detection, statistics, molecular formula prediction, and fragmentation analysis

169 These molecular formulas represented a wide range of biomolecu

170 tion index (I(DEG)), we found that POS(IDEG) molecular formulas representing fresh DOM (i.e., they we

171 descriptors such as perovskite composition, molecular formula, SMILES representation, IUPAC name, an

172 Comparing porewater and oceanic DOS molecular formulas, solar irradiation increased the simi

173 idate their structural details (for example, molecular formula, structural classification, substructu

174 hemical and functional information including molecular formula, structure, chemical class, and metabo

175 luded the multidimensional information (m/z, molecular formula, t(R), CCS, and some MS/MS fragments)

176 featured 20 to 43% more nitrogen-containing molecular formulas than unburned soil.

177 In use, the procedure requires only the molecular formula, the calculated energy, and C, H, O, a

178 r-rich complexes were synthesized, and their molecular formulas, the position of the equilibriums, th

179 been invoked for very rapid assignment of a molecular formula to an exact mass.

180 ossible to unambiguously assign one specific molecular formula to an experimental isotopic pattern.

181 Importantly, training data is stratified by molecular formula to provide candidate sets during model

182 molecules, guidelines exist that rely on the molecular formula to tailor the frontier (highest occupi

183 m) facilitated the annotation of unambiguous molecular formulas to 11,500 mass signals.

184 High resolution mass spectrometry assigned molecular formulas to fluorinated surfactant ions, while

185 h takes us one step further from identifying molecular formulas to proposing chemical structures.

186 nontargeted technique to assign unambiguous molecular formulas to singly charged molecular ions.

187 f soil and biosolid leachates and identified molecular formulas unique to these biosolids and biosoli

188 roach allowed us to corroborate DI-FT-ICR MS molecular formulas using library matches, which included

189 resolution on the correct identification of molecular formulas using spectral accuracy.

190 The molecular formula was confirmed to be CH(6)N(2) through

191 The behavior of individual molecular formulas was described by fitting the single e

192 nyl-imine conversion products with identical molecular formulas was detected in both samples.

193 By identifying more than 9200 molecular formulas we can show that structural propertie

194 spectral accuracy and ranking of the correct molecular formula were in many cases compound-specific d

195 Over 3000 molecular formulas were assigned by direct infusion HRMS

196 Thousands of molecular formulas were assigned with a high level of co

197 ; five were tentatively identified, and nine molecular formulas were assigned.

198 Across all water samples, over 7000 molecular formulas were calculated using both methods (~

199 clear magnetic resonance ((1)H NMR), whereas molecular formulas were confirmed by high resolution Fou

200 With this method, over 5,500 unique molecular formulas were detected from just 5.5 nmol carb

201 alence (DBE) aromatic and condensed aromatic molecular formulas were detected, 66% of which are inclu

202 Halogenated molecular formulas were identified and confirmed using i

203 Greater abundances of N- and S-containing molecular formulas were identified as unique to rivers i

204 ol) the TIC intensity and number of assigned molecular formulas were increased by 48% and 20%, as com

205 ependent on DOM elemental composition as DOS molecular formulas were more photolabile than those with

206 A subset of 297 molecular formulas were present only in biosolids and am

207 r 300 sulfur-containing DBPs, with 43 unique molecular formulas, were found by high-resolution mass s

208 e proportion of recalcitrant and bioproduced molecular formulas when compared to the remaining EfOM,

209 , for which we could determine 91 metabolite molecular formulas which are only partly covered by the

210 atoms formula, Au279S84, and establishes the molecular formula with the complete ligands, namely, Au2

211 of the spectra was based on the frequency of molecular formulas with a different number of heteroatom

212 virtually the same, but a higher quantity of molecular formulas with a low number of oxygen can be de

213 o lower molecular weight (fragmentation) and molecular formulas with higher O/C and lower H/C ratios

214 The observation of molecular formulas without oxygen is a unique feature of