CHIMIA International Journal for Chemistry,
Journal Year:
2024,
Volume and Issue:
78(7-8), P. 525 - 530
Published: Aug. 21, 2024
Computational
methods
are
playing
an
increasingly
important
role
as
a
complement
to
conventional
data
evaluation
in
analytical
chemistry,
and
particularly
mass
spectrometry.
spectrometry
(CompMS)
is
the
application
of
computational
on
data.
Herein,
advances
CompMS
for
small
molecule
chemistry
discussed
areas
spectral
libraries,
spectrum
prediction,
tentative
structure
identification
(annotation):
Automatic
curation
facilitating
expansion
openly
available
crucial
resource
both
compound
annotation
directly
machine
learning
algorithms.
Spectrum
prediction
molecular
fingerprint
have
emerged
two
key
approaches
annotation.
For
both,
multiple
based
classical
deep
been
developed.
Driven
by
learning-based
generative
de
novo
generation
from
fragment
spectra
emerging
new
field
research.
This
review
highlights
publications
these
fields,
including
our
RMassBank
(automatic
curation)
MSNovelist
(de
generation).
Environmental Science Water Research & Technology,
Journal Year:
2024,
Volume and Issue:
10(4), P. 936 - 948
Published: Jan. 1, 2024
We
report
differential
micropollutant
biotransformations
in
a
conventional
activated
sludge
(CAS)
process
and
pilot-scale
up-flow
anaerobic
blanket
(UASB)
operating
parallel
at
the
same
wastewater
treatment
plant.
Water Research,
Journal Year:
2023,
Volume and Issue:
245, P. 120627 - 120627
Published: Sept. 11, 2023
This
study
aimed
to
implement
an
extensive
prediction
model
for
the
fate
of
micropollutants
(MPs)
in
wastewater
treatment
plants
(WWTPs).
Five
WWTPs
equipped
with
seven
different
biological
processes
were
monitored
from
2020
2022
three
four
sampling
events
each
year,
and
27
datasets
20
MPs
collected.
Among
these
datasets,
12
used
investigate
behavior
South
Korea.
Metformin,
acetaminophen,
caffeine,
naproxen,
ibuprofen
highest
influent
concentrations
(ranging
3,933.3-187,637.0
ng
L-1)
at
all
WWTPs.
More
than
90%
removed
by
The
Kruskal-Wallis
test
verified
that
their
efficacy
did
not
differ
statistically
(p-value
>
0.05).
Meanwhile,
refine
performance
model,
this
optimized
biodegradation
rate
constants
(kbio)
MP
according
variation
seasonal
water
temperature.
As
a
result,
compared
original
mean
difference
between
actual
data
predicted
results
(MEAN)
decreased
6.77%,
while
Nash-Sutcliffe
efficiency
(NSE)
increased
0.226.
final
MEAN
NSE
refined
calculated
be
5.09%
0.964,
respectively.
made
accurate
predictions,
even
exhibiting
behaviors
other
cases,
such
as
estriol
atrazine.
Consequently,
optimization
strategy
proposed
was
determined
effective
because
overall
removal
efficiencies
successfully
limited
reference
datasets.
Polyfluoroalkyl
substances
can
be
biotransformed
in
natural
or
engineered
environmental
systems
to
generate
perfluoroalkyl
acids
(PFAAs).
Data
are
needed
support
the
development
of
biotransformation
pathway
prediction
tools
that
simulate
pathways
polyfluoroalkyl
specific
systems.
The
goal
this
study
was
experimentally
evaluate
eight
structurally
similar
fluorotelomer
identify
products
and
propose
pathways.
We
selected
six
carboxylic
two
sulfonic
employed
a
test
system
which
batch
reactors
seeded
with
aerobic
wastewater
microbial
communities.
identified
111
among
parent
compounds,
58
represent
unique
chemical
structures.
Many
result
apparent
dehydrogenation,
monohydroxylation,
alcohol
oxidation,
decarboxylation,
HF-elimination,
reductive
defluorination
biotransformations.
use
these
data
cascading
regulated
by
integrated
synergistic
α-oxidation-like,
β-oxidation-like,
biotransformations
formation
terminal
PFAAs
varying
chain
length.
Our
provide
comprehensive
view
on
our
results
used
ongoing
tools.
Environmental Science Water Research & Technology,
Journal Year:
2024,
Volume and Issue:
10(9), P. 2243 - 2252
Published: Jan. 1, 2024
Removal
of
organic
micropollutants
(OMP)
in
wastewater
treatment
plants
is
important
to
prevent
environmental
pollution.
rate
constants
are
not
necessarily
constant
and
OMP
concentration
positively
affects
the
removal
OMPs
most
cases.
