Flow object JSON
{
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{
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],
"altLabel": [
{
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},
{
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},
{
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},
{
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},
{
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},
{
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],
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{
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},
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"https://w3id.org/chemrof/molecular_mass": {
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"@value": [
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{
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},
"https://w3id.org/chemrof/monoisotopic_mass": {
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{
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