Development of a Nontargeted Algorithm for Per- and Polyfluoroalkyl Substances in the FT-ICR Mass Spectra of Complex Organic Mixtures
Analytical Chemistry,
Год журнала:
2025,
Номер
unknown
Опубликована: Март 6, 2025
The
unrivaled
mass
resolving
power
and
subppm
error
enable
the
application
of
Fourier
transform
ion
cyclotron
resonance
spectrometry
(FT-ICR
MS)
for
nontargeted
screening
per-
polyfluoroalkyl
substances
(PFAS).
Few
automated
FT-ICR
MS
methods
exist
analysis
PFAS
in
solutions
containing
other
dissolved
organic
matter.
In
this
study,
isotopic
pattern
dynamic
homologous
series
inspection
were
complementarily
employed
FTMSDeu
algorithm
to
simultaneously
assign
chemical
formulas
molecules,
with
an
overall
assignment
accuracy
91.2%
1,802
unique
their
11,634
formulas.
negative
effects
fluorine-related
isobaric
isotopes
sub-mDa
differences
on
formula
natural
matter
addressed
by
empirical
F/(H
+
X)
rule
adoption
a
threshold
number
plus
number.
There
203
one
novel
formula,
C9H6O4S1I1F11,
identified
fluoropolymer
industry-impacted
river
water
sample
using
our
analyzing
spectra.
Overall,
results
study
highlighted
great
potential
updated
high-throughput
spectra
complex
mixtures
from
real
environmental
samples.
Язык: Английский
Characterization of halogenated organic compounds by the Fourier transform ion cyclotron resonance mass spectrometry: A critical review
Water Research,
Год журнала:
2023,
Номер
246, С. 120694 - 120694
Опубликована: Окт. 4, 2023
Язык: Английский
Chemodiversity of soil dissolved organic matter complementally improved by stepwise elution and electrospray ionization modes
Organic Geochemistry,
Год журнала:
2025,
Номер
203, С. 104965 - 104965
Опубликована: Фев. 22, 2025
Язык: Английский
New Insight into the Source Contribution of Dissolved and Particulate Organic Matter in a Typical Macrophyte-Dominated Lake Using Optical Spectroscopy, Stable Isotopes, and FT-ICR MS
ACS ES&T Water,
Год журнала:
2025,
Номер
unknown
Опубликована: Март 6, 2025
Язык: Английский
Simultaneous Elucidation of the Chemodiversity of Dissolved Organic Matter and Quantitation of Trace Organic Contaminant Sucralose by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry
Analytical Chemistry,
Год журнала:
2025,
Номер
unknown
Опубликована: Май 6, 2025
Fourier
transform
ion
cyclotron
resonance
mass
spectrometry
(FT-ICR
MS)
has
become
a
cutting-edge
technique
for
molecular
characterization
of
dissolved
organic
matter
(DOM)
and
trace
contaminants.
Nevertheless,
FT-ICR
MS
is
rarely
applied
to
simultaneously
elucidate
DOM
chemodiversity
quantify
the
concentrations
Compared
conventional
solid-phase
extraction
(SPE),
pH-dependent
fractionation
molecules
using
sequential
SPE
strategy
significantly
enhanced
recovery
carbon
yielded
more
chemical
formulas
from
environmental
samples
(p
<
0.05).
The
at
circumneutral
pH
provided
exclusive
isolation
some
hydrogen-rich
oxygen-poor
molecules,
caused
5-fold
reduction
in
matrix
effects,
improved
detection
limits
structure
typical
wastewater
indicator,
sucralose,
was
successfully
validated
analysis
with
tandem
hydrogen/deuterium
exchange
measurements.
With
standard
addition
method,
quantitation
sucralose
extracts
isolated
were
estimated
be
0.26
0.87
μg/L,
respectively.
representative
urban
lake
measured
by
(e.g.,
0.9-4.1
μg/L)
comparable
those
determined
liquid
chromatography
coupled
an
Orbitrap
analyzer.
findings
this
study
expand
application
research
highlighting
its
potential
identifying
contaminants,
quantifying
their
concentrations,
elucidating
inform
contaminant
sources
aquatic
systems.
Язык: Английский
Copper Safeguards Dissolved Organic Matter from Sunlight-Driven Photooxidation
Environmental Science & Technology,
Год журнала:
2023,
Номер
57(50), С. 21178 - 21189
Опубликована: Дек. 8, 2023
Sunlight
plays
a
crucial
role
in
the
transformation
of
dissolved
organic
matter
(DOM)
and
associated
carbon
cycle
aquatic
environments.
This
study
demonstrates
that
presence
nanomolar
concentrations
copper
(Cu)
significantly
decreases
rate
photobleaching
loss
electron-donating
moieties
three
selected
types
DOM
(including
both
terrestrial
microbially
derived
DOM)
under
simulated
sunlight
irradiation.
Employing
Fourier
transform
ion
cyclotron
resonance
mass
spectrometry,
we
further
confirm
Cu
selectively
inhibits
photooxidation
lignin-
tannin-like
phenolic
present
within
DOM,
agreement
with
reported
inhibitory
impact
on
compounds.
On
basis
rate,
calculate
contribution
to
be
at
least
29-55%
wavelength
range
220-460
nm.
The
inhibition
electrons
from
during
irradiation
is
also
explained
quantitatively
by
developing
mathematical
model
describing
hydrogen
peroxide
(a
proxy
measure
formation
absence
Cu.
Overall,
this
advances
our
understanding
natural
sunlit
waters.
Язык: Английский
FT-ICR MS Spectral Improvement of Dissolved Organic Matter by the Absorption Mode: A Comparison of the Electrospray Ionization in Positive-Ion and Negative-Ion Modes
Analytical Chemistry,
Год журнала:
2023,
Номер
96(1), С. 522 - 530
Опубликована: Дек. 21, 2023
Fourier
transform
ion
cyclotron
resonance
mass
spectrometry
(FT-ICR
MS)
in
the
absorption
mode
has
a
superior
performance
over
conventional
magnitude
mode.
However,
this
improved
for
analysis
of
dissolved
organic
matter
(DOM)
negative-ion
and
positive-ion
modes
electrospray
ionization
[ESI(−)
ESI(+),
respectively]
remains
unknown.
This
study
systemically
compared
by
DOM
FT-ICR
MS
spectra
acquired
with
low-field
high-field
magnet
instruments
between
two
charge
modes.
The
enhanced
resolution
signal-to-noise
ratio
values
peaks
factors
1.88–1.94
1.60–1.72,
respectively.
significantly
higher
improvement
ESI(+)
than
that
ESI(−)
could
resolve
extensive
occurrence
doublets
mode,
yielding
some
formulas
exclusively
identified
findings
have
demonstrated
superiority
improving
quality
during
routine
postdata
highlighted
its
great
potential
characterizing
molecular
composition
using
technique
both
Язык: Английский
Environmental Fingerprints of Nonoxygen Heteroatomic Molecules in Aquatic Dissolved Organic Matter Elucidated by Ultra-High-Resolution Mass Spectrometry
ACS ES&T Water,
Год журнала:
2024,
Номер
4(11), С. 5027 - 5038
Опубликована: Окт. 30, 2024
The
quality
and
chemodiversity
of
aquatic
dissolved
organic
matter
(DOM),
crucial
to
global
carbon
cycling
ecological
functions,
are
affected
by
microbial
anthropogenic
activities.
In
this
study,
molecular
characteristics
DOM
collected
from
14
field
water
samples
were
compared
with
three
standard
the
International
Humic
Substances
Society
using
Fourier
transform
ion
cyclotron
resonance
mass
spectrometry
(FT-ICR
MS).
Results
indicated
that
microbially
terrestrially
derived
contributed
surface
groundwater
pool,
higher
lability
(higher
H/Ciw)
in
than
IHSS
standards,
which
was
related
overall
impact
diverse
biogeochemical
processes
factors.
perturbations
contribute
more
nonoxygen
heteroatomic
(N,
S,
Cl
atoms)
molecules
water,
pollutants
(surfactants
sucralose)
had
significant
signatures
waters
intensive
emissions.
A
strong
correlation
among
indicators,
nutrients,
synthetic
results
activities
within
basin
heteroatoms
increased
diversity.
This
study
has
highlighted
environmental
reflecting
factors,
shedding
new
insights
into
freshwater
health.
Язык: Английский